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Lin Z, Cao R, Nie F, Ma L, Xu J, Guo Y. Synergistic chemoimmunotherapy in a green framework: pH-responsive natural plant polysaccharide-based nanoparticles. BIOMATERIALS ADVANCES 2025; 174:214294. [PMID: 40184782 DOI: 10.1016/j.bioadv.2025.214294] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Subscribe] [Scholar Register] [Received: 01/16/2025] [Revised: 03/11/2025] [Accepted: 03/22/2025] [Indexed: 04/07/2025]
Abstract
Traditional therapies are inadequate in addressing the escalating threat of cancer, highlighting the urgent need for more effective treatment modalities. Natural products play a crucial role in the development of novel anticancer pharmaceuticals and safe anti-tumor nanomedicines. Honokiol (HK), a naturally occurring compound, has been shown to induce apoptosis in cancer cells and inhibit tumor proliferation, positioning it as a promising candidate for chemotherapeutic applications. While, plant-derived polysaccharides are known to activate anti-tumor immune responses and exhibit favorable properties such as biocompatibility, safety, and modifiability, making them suitable carriers for drug delivery. In this study, golden berries (the fruits of Physalis peruviana) polysaccharides (PPP), which exhibit immune-stimulating properties, were integrated with the crosslinking agent benzene-1,4-diboronic acid (BDBA) to develop pH-responsive nanoparticles (HK@PPP-BDBA) for synergistic chemo-immunotherapy. We conducted a comprehensive chemical characterization of the nanoparticles and investigated the molecular mechanisms underlying the assembly of HK and polysaccharides through computational simulations. The HK@PPP-BDBA demonstrated significant inhibitory effects on the proliferation of MCF-7 and HeLa cells, reduced tumor growth, and impeded cancer cell migration in vivo. HK promoted the production of reactive oxygen species (ROS) and apoptosis in tumor cells, while PPP facilitated the maturation of dendritic cells, enhanced the expression of costimulatory molecules and histocompatibility complex, and initiated anti-tumor immunity. The advancement of HK@PPP-BDBA expands the potential applications of natural polysaccharides and nanoparticles in cancer treatment, offering a promising platform for the integration of chemotherapy and immunotherapy.
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Affiliation(s)
- Zhen Lin
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China
| | - Ruyu Cao
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China
| | - Fan Nie
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China
| | - Lingling Ma
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China
| | - Jing Xu
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China.
| | - Yuanqiang Guo
- State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy, Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin 300350, People's Republic of China.
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Hatamipour M, Saremi H, Kesharwani P, Sahebkar A. Identification of potential therapeutic targets for stroke using data mining, network analysis, enrichment, and docking analysis. Comput Biol Chem 2025; 117:108431. [PMID: 40127530 DOI: 10.1016/j.compbiolchem.2025.108431] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 12/08/2024] [Revised: 03/12/2025] [Accepted: 03/13/2025] [Indexed: 03/26/2025]
Abstract
Stroke is a leading cause of disability and death worldwide. In this study, we identified potential therapeutic targets for stroke using a data mining, network analysis, enrichment, and docking analysis approach. We first identified 1991 genes associated with stroke from two publicly available databases: GeneCards and DisGeNET. We then constructed a protein-protein interaction (PPI) network using the STRING database and identified 1301 nodes and 5413 edges. We used Metascape to perform GO enrichment analysis and KEGG pathway enrichment analysis. The results of these analyses identified ten hub genes (TNF, IL6, ACTB, AKT1, IL1B, TP53, VEGFA, STAT3, CASP3, and CTNNB1) and five KEGG pathways (cancer, lipid and atherosclerosis, cytokine-cytokine receptor interaction, AGE RAGE signaling pathway in complications, and TNF signaling pathway) that are enriched in stroke genes. We then performed molecular docking analysis to screen potential drug candidates for these targets. The results of this analysis identified several promising drug candidates that could be used to develop new therapeutic strategies for stroke.
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Affiliation(s)
- Mahdi Hatamipour
- Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran
| | - Hossein Saremi
- Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran
| | - Prashant Kesharwani
- Department of Pharmaceutical Sciences, Dr. Harisingh Gour Vishwavidyalaya, Sagar, Madhya Pradesh 470003, India.
| | - Amirhossein Sahebkar
- Center for Global Health Research, Saveetha Institute of Medical and Technical Sciences, Saveetha Medical College and Hospitals, Saveetha University, Chennai, India; Biotechnology Research Center, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran; Applied Biomedical Research Center, Mashhad University of Medical Sciences, Mashhad, Iran.
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Shahraki FH, Shareghi B, Farhadian S. Deciphering the molecular interaction between Vitamin D3 and pepsin by in vitro and in silico perspectives. SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 2025; 334:125956. [PMID: 40024088 DOI: 10.1016/j.saa.2025.125956] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Subscribe] [Scholar Register] [Received: 11/29/2024] [Revised: 02/13/2025] [Accepted: 02/24/2025] [Indexed: 03/04/2025]
Abstract
The current study explored the molecular interaction between Vitamin D3 (Vit D3) and pepsin using multi-spectroscopic, molecular dynamic simulation (MDS), and molecular docking. The fluorescence emission spectra discovered Vit D3 interacted with pepsin in a static quenching manner due to the formation of the steady-state complex. Thermodynamic data revealed the spontaneous binding of Vit D3 on pepsin. The formation of the Pepsin-Vit D3 complex was also validated by circular dichroism (CD) spectroscopy. The fluorescence and CD spectroscopy results revealed Vit D3 altered the tertiary and secondary structure of pepsin, respectively. Meanwhile, FTIR spectroscopy results revealed a hypochromic shift in the amide I and II peaks. Kinetic parameters showed Vit D3 inhibited the activity of pepsin by the uncompetitive process. Applied spectroscopic methods disclosed that Vit D3 binding to pepsin caused microenvironmental modifications around the aromatic residues of protein and changed its structure and function. Moreover, MD simulation and molecular docking were done to analyze the formation of Pepsin-Vit D3 complexes. Molecular docking findings demonstrated the interaction of Vit D3 with pepsin mainly involved van der Waals forces and hydrogen bonds that were in good agreement with the fluorescence results. Finally, MDS findings including RMSD, RMSF, and RG confirmed all the experimental data.
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Affiliation(s)
- Fatemeh Hashemi Shahraki
- Department of Biology, Faculty of Science, Shahrekord University, Shahrekord, P.O. Box.115, Iran; Central Laboratory, Shahrekord University, Shahrekord, Iran
| | - Behzad Shareghi
- Department of Biology, Faculty of Science, Shahrekord University, Shahrekord, P.O. Box.115, Iran; Central Laboratory, Shahrekord University, Shahrekord, Iran.
| | - Sadegh Farhadian
- Department of Biology, Faculty of Science, Shahrekord University, Shahrekord, P.O. Box.115, Iran; Central Laboratory, Shahrekord University, Shahrekord, Iran.
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Yaşar Ü, Demir Y, Gönül İ, Özaslan MS, Çelik GG, Türkeş C, Beydemir Ş. Novel Schiff Base Sulfonate Derivatives as Carbonic Anhydrase and Acetylcholinesterase Inhibitors: Synthesis, Biological Activity, and Molecular Docking Insights. Chem Biodivers 2025; 22:e202402893. [PMID: 39654314 DOI: 10.1002/cbdv.202402893] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/05/2024] [Revised: 12/02/2024] [Accepted: 12/06/2024] [Indexed: 01/07/2025]
Abstract
Sulfonate derivatives are an essential class of compounds with diverse pharmacological applications. This study presents the synthesis and detailed characterization of six novel Schiff base sulfonate derivatives (L1-L6) through spectroscopic techniques (FT-IR and NMR). Their inhibitory potential was evaluated against human carbonic anhydrase isoenzymes (hCA I and hCA II) and acetylcholinesterase (AChE), which are crucial therapeutic targets for diseases such as glaucoma, epilepsy, and Alzheimer's disease. The KI values for the compounds concerning AChE, hCA I, and hCA II enzymes were in the ranges of 106.10 ± 14.73 to 422.80 ± 17.64 nM (THA: 159.61 ± 8.41 nM), 116.90 ± 24.40 to 268.00 ± 35.84 nM (AAZ: 439.17 ± 9.30 nM), and 177.00 ± 35.03 to 435.20 ± 75.98 nM (AAZ: 98.28 ± 1.69 nM), respectively. Molecular docking analyses revealed key interactions within the active sites of the enzymes, including hydrogen bonding with critical residues and π-π stacking interactions. Notably, L3 demonstrated superior inhibition against hCA I (KI: 116.90 ± 24.40 nM) and AChE (KI: 106.10 ± 14.73 nM), positioning it as a promising lead compound. This comprehensive investigation contributes to the development of isoform-specific inhibitors for therapeutic use and provides valuable insights into their binding mechanisms. The findings underscore the potential of Schiff base sulfonates as scaffolds in drug discovery for neurodegenerative and metabolic disorders.
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Affiliation(s)
- Ümit Yaşar
- Department of Laboratory and Veterinary Health, Nihat Delibalta Göle Vocational High School, Ardahan University, Ardahan, Türkiye
| | - Yeliz Demir
- Department of Pharmacy Services, Nihat Delibalta Göle Vocational High School, Ardahan University, Ardahan, Türkiye
| | - İlyas Gönül
- Department of Chemistry and Chemical Process Technologies, Vocational School of Technical Sciences at Mersin, Tarsus Organized Industrial Zone, Tarsus University, Mersin, Türkiye
| | - Muhammet Serhat Özaslan
- Department of Pharmacy Services, Nihat Delibalta Göle Vocational High School, Ardahan University, Ardahan, Türkiye
| | - Gizem Gümüşgöz Çelik
- Department of Chemistry, Faculty of Science, Gebze Technical University, Gebze, Kocaeli, Türkiye
| | - Cüneyt Türkeş
- Department of Biochemistry, Faculty of Pharmacy, Erzincan Binali Yıldırım University, Erzincan, Türkiye
| | - Şükrü Beydemir
- Department of Biochemistry, Faculty of Pharmacy, Anadolu University, Eskişehir, Türkiye
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Alanazi FJ, Alruwaili AN, Aldhafeeri NA, Ballal S, Sharma R, Debnath S, Sinha A, Rekha A, Khan NH, Alrashoud MM, Kamal M, Imran M. Pathological interplay of NF-κB and M1 macrophages in chronic inflammatory lung diseases. Pathol Res Pract 2025; 269:155903. [PMID: 40081284 DOI: 10.1016/j.prp.2025.155903] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Submit a Manuscript] [Subscribe] [Scholar Register] [Received: 11/29/2024] [Revised: 12/25/2024] [Accepted: 03/06/2025] [Indexed: 03/15/2025]
Abstract
Inflammatory lung diseases such as asthma, chronic obstructive pulmonary disease (COPD), and pulmonary fibrosis depend on the pathology of the nuclear factor kappa B (NF-κB) signalling pathway and M1 macrophage polarization. This review discusses the intimate molecular interactions and processes that modulate NF-κB's promotion of M1 macrophages and chronic inflammation/tissue damage within the confines of this review. NF-κB activation in macrophages produces pro-inflammatory mediators (cytokines - TNFα, IL6, IL1β, and reactive oxygen species (ROS), further increasing airway remodeling and fibrosis. MAPK, JAK-STAT, and PI3K-Akt signalling systems cross-talked with the pathway, amplifying its effect on lung disease progression. Therapeutic strategies focused on inhibiting this axis, including inhibition of NF-κB and small molecule/modulation of macrophage polarization, represent potential ways to attenuate inflammation and promote tissue repair. The potential of precision medicine is illustrated by natural compounds such as curcumin and resveratrol and innovative RNA-based and nanoparticle delivery systems. Despite these challenges, specificity, minimizing systemic side effects, and optimized delivery methods remain difficult. To develop targeted therapies, more research must be conducted to refine targeted approaches, including immune profiling and single-cell analysis. This review aims to advance the management of hard-to-treat inflammatory lung diseases by addressing these complexities.
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Affiliation(s)
- Fadiyah Jadid Alanazi
- Public Health Nursing Department, College of Nursing, Northern Border University, Arar, Saudi Arabia; Center for Health Research, Northern Border University, Arar, Saudi Arabia
| | - Abeer Nuwayfi Alruwaili
- Department of Nursing Administration and Education, College of Nursing, Jouf University, Al Jouf City 72388, Saudi Arabia
| | - Nouf Afit Aldhafeeri
- College of Nursing, King Saud bin Abdulaziz University for Health Sciences, Riyadh, Saudi Arabia; King Abdullah International Medical Research Center, Riyadh, Saudi Arabia
| | - Suhas Ballal
- Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, India
| | - Rajesh Sharma
- Department of Pharmacology, NIMS Institute of Pharmacy, NIMS University Rajasthan, Jaipur, India
| | - Sourav Debnath
- Chandigarh pharmacy college, Chandigarh Group of colleges, Jhanjeri, Mohali 140307, Punjab, India
| | - Aashna Sinha
- School of Applied and Life Sciences, Division of Research and Innovation, Uttaranchal University, Dehradun, India
| | - A Rekha
- Dr.D.Y.Patil Medical College, Hospital and Research Centre, Pimpri, Pune, India
| | | | - Muhanad Mubarak Alrashoud
- Department of Inpatient Pharmacy, Dr. Sulaiman Alhabib Hospital, Alhamra Branch, Riyadh 13333, Saudi Arabia
| | - Mehnaz Kamal
- Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia
| | - Mohd Imran
- Center for Health Research, Northern Border University, Arar, Saudi Arabia; Department of Pharmaceutical Chemistry, College of Pharmacy, Northern Border University, Rafha 91911, Saudi Arabia
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Basu B, Dutta S, Rahaman M, Dutta S, Ansari MN, Prajapati BG, Dutta A, Ghosh S. Exploring the Impact of Polysaccharide-Based Nanoemulsions in Drug Delivery. J Biomed Mater Res B Appl Biomater 2025; 113:e35582. [PMID: 40237572 DOI: 10.1002/jbm.b.35582] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 08/07/2024] [Revised: 01/28/2025] [Accepted: 04/05/2025] [Indexed: 04/18/2025]
Abstract
Nanoemulsions are tiny mixtures of water and oil stabilized by surfactants, and they have become increasingly popular across various industries, including medicine. With droplet sizes in the nanometer scale, these mixtures are both compact and effective. This discussion explores the potential of polysaccharide-based nanotechnology as an innovative approach to drug delivery. Nanoemulsions offer several benefits, such as enhanced drug solubility and bioavailability, which are crucial for drugs that poorly dissolve in water. The incorporation of natural polysaccharides as emulsifiers in these nanoemulsions ensures their biocompatibility and safety within the body. Additionally, nanoemulsions can facilitate a sustained release of medications, allowing for gradual drug release over an extended period. This controlled release can be achieved through the careful selection and formulation of polysaccharides. This review addresses the methods for producing polysaccharide-based nanoemulsions and examines their physical and chemical properties. It highlights the influence of polysaccharide molecular weight and structure on the stability of nanoemulsions and the effectiveness of drug encapsulation. By understanding these factors, researchers can develop more efficient and safe drug delivery systems utilizing nanoemulsions. Additionally, the present article provides explicit and thorough information about the use of NPLS-based nano-carriers encapsulating a number of drugs designed to treat a variety of conditions, such as diabetes, cancer, HIV, malaria, cardiovascular and respiratory diseases, and skin diseases. For this reason, it is very important to review the most recent developments in polysaccharide-based nano-biocarriers in drug delivery and their application in the treatment of diseases. In this work, we concentrated on the preparation of polysaccharide-based nano-biocarriers, commonly used polysaccharides for the preparation of nano-biocarriers, and drugs loaded on polysaccharide-based nano-biocarriers to treat diseases. In the near future, polysaccharide-based nano-biocarriers will be used more and more frequently in drug delivery and disease treatment.
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Affiliation(s)
- Biswajit Basu
- School of Health and Medical Sciences, Adamas University, Kolkata, West Bengal, India
| | - Srabona Dutta
- School of Health and Medical Sciences, Adamas University, Kolkata, West Bengal, India
| | - Monosiz Rahaman
- School of Health and Medical Sciences, Adamas University, Kolkata, West Bengal, India
| | - Swarnali Dutta
- Department of Pharmacology, Birla Institute of Technology Mesra, Ranchi, Jharkhand, India
| | - Mohd Nazam Ansari
- Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Saudi Arabia
| | - Bhupendra G Prajapati
- Centre for Research Impact & Outcome, Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, India
| | - Ayon Dutta
- Department of Pharmaceutical Technology, Brainware University, Kolkata, West Bengal, India
| | - Sourav Ghosh
- School of Health and Medical Sciences, Adamas University, Kolkata, West Bengal, India
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Kenchegowda M, Angolkar M, Hani U, Al Fatease A, Fatima F, Talath S, Dera AA, Paramshetti S, Gangadharappa HV, Osmani RAM, Kazi HS. Polymeric microneedle advancements in macromolecule drug delivery: current trends, challenges, and future perspectives. NAUNYN-SCHMIEDEBERG'S ARCHIVES OF PHARMACOLOGY 2025:10.1007/s00210-025-04117-8. [PMID: 40244451 DOI: 10.1007/s00210-025-04117-8] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Grants] [Track Full Text] [Subscribe] [Scholar Register] [Received: 12/12/2024] [Accepted: 03/27/2025] [Indexed: 04/18/2025]
Abstract
Microneedles (MNs) offer a transformative solution for delivering macromolecules, including proteins, RNA, and peptides. These are critical in treating complex diseases but face significant challenges such as immunogenicity, poor stability, high molecular weight, and delivery efficiency. Unlike conventional methods, MNs efficiently bypass biological barriers like the stratum corneum, enabling precise and minimally invasive transdermal drug delivery. This review explores various MN types such as solid, coated, hollow, hydrogel-forming, and dissolving and their therapeutic applications in cancer immunotherapy, diabetes management, and osteoporosis treatment. For instance, dissolving MNs have been employed for transdermal insulin delivery, enhancing patient compliance and therapeutic outcomes. Similarly, hydrogel MNs have shown promise in sustained drug release for immunotherapy applications. By addressing cost and scalability issues, polymeric MNs demonstrate significant potential for clinical translation, paving the way for innovations in macromolecule delivery, diagnostics, and personalised medicine. This review underscores the pivotal role of MNs in redefining drug delivery systems, offering improved efficacy, patient comfort, and accessibility.
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Affiliation(s)
- Madhuchandra Kenchegowda
- Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research (JSS AHER), Mysuru, Karnataka, 570015, India
| | - Mohit Angolkar
- Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research (JSS AHER), Mysuru, Karnataka, 570015, India
| | - Umme Hani
- Department of Pharmaceutics, College of Pharmacy, King Khalid University, Guraiger, Abha, 62529, Saudi Arabia
| | - Adel Al Fatease
- Department of Pharmaceutics, College of Pharmacy, King Khalid University, Guraiger, Abha, 62529, Saudi Arabia
| | - Farhat Fatima
- Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-kharj, 11942, Saudi Arabia
| | - Sirajunisa Talath
- Department of Pharmaceutical Chemistry, RAK College of Pharmacy, RAK Medical and Health Sciences University, Ras Al Khaimah, 11172, United Arab Emirates
| | - Ayed A Dera
- Department of Clinical Laboratory Sciences, Central Research Laboratory, College of Applied Medical Sciences, King Khalid University, Abha, 61421, Saudi Arabia
| | - Sharanya Paramshetti
- Department of Pharmaceutics, JSS College of Pharmacy, JSS Academy of Higher Education & Research (JSS AHER), Mysuru, Karnataka, 570015, India
| | | | - Riyaz Ali M Osmani
- Department of Pharmaceutics, College of Pharmacy, King Khalid University, Al-Faraa, Abha, 62223, Saudi Arabia.
| | - Heena Shijauddin Kazi
- Department of Pharmacology, JSS College of Pharmacy, JSS Academy of Higher Education & Research (JSS AHER), Mysuru, Karnataka, 570015, India
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Ding J, Xue Q, Guo W, Cheng G, Zhang L, Huang T, Wu D, Tong J, Yang C, Gao Y, Li Z. Mechanism of astragaloside A against lung adenocarcinoma based on network pharmacology combined with molecular dynamics simulation technique. Sci Rep 2025; 15:12033. [PMID: 40200025 PMCID: PMC11978951 DOI: 10.1038/s41598-025-94793-6] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 12/08/2024] [Accepted: 03/17/2025] [Indexed: 04/10/2025] Open
Abstract
This study explores the mechanisms of Astragaloside A (AS-A), a significant active ingredient in Astragalus, This traditional Chinese medicine is both a medication and a food, combating lung adenocarcinoma using network pharmacology, molecular docking, molecular dynamics, and experimental validation. A protein-protein interaction (PPI) network was developed, identifying 10 key targets, including STAT3 and AKT1. GO and KEGG enrichment analyses indicated that these targets primarily participated in biological processes and pathways, including oxidative stress and the PI3K-Akt signalling pathway. Molecular docking and dynamic simulation evaluated AS-A's binding mode and stability with key targets. In molecular docking, 14 key targets of the HIF-1 signalling pathway had different binding energies with AS-A, such as the binding energy of PIK3R1 being -9.3. Kinetic simulations indicated the stability of the protein-ligand complex, as evidenced by RMSD values ranging from 0.2 to 0.4 nm. RMSF analysis showed that the protein residue flexibility characteristics were stable, the Rg values were stable, the number of hydrogen bonds was 10-20, and the solvent-accessible surface area was stable. Cell experiments showed that AS-A could regulate the expression of key signalling molecules such as STAT3 and AKT in lung adenocarcinoma models. This study provides insights into the mechanism of AS-A in treating lung adenocarcinoma. It proposes a new direction for anticancer research in traditional Chinese medicines, especially medications and foods.
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Affiliation(s)
- Jian Ding
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Qian Xue
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Weizhen Guo
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Gang Cheng
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Lu Zhang
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Tantan Huang
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Di Wu
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Institute of Respiratory Disease Prevention and Treatment, Anhui Academy of Chinese Medicine, Hefei, 230031, China
| | - Jiabing Tong
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
- Anhui University of Chinese Medicine, Hefei, 230038, China
| | - Cheng Yang
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China
| | - Yating Gao
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China.
| | - Zegeng Li
- Department of First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei, 230031, China.
- Institute of Respiratory Disease Prevention and Treatment, Anhui Academy of Chinese Medicine, Hefei, 230031, China.
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Ullah N, Karim A, Iqbal M, Malekshah RE, Ali S, Haribabu J, Hsu SCN. Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations. J Mol Model 2025; 31:135. [PMID: 40192849 DOI: 10.1007/s00894-025-06355-2] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 01/01/2025] [Accepted: 03/22/2025] [Indexed: 05/09/2025]
Abstract
CONTEXT Recent studies on drug delivery systems incorporating boron nitride nanostructures (BNNTs) highlight their excellent chemical stability and non-cytotoxic properties, positioning them as a promising platform for drug release in biomedical applications. This study aimed to optimize the mono-nuclear structures of Cu(II) and Zn(II) complexes and to functionalize zigzag (13, 13) boron nitride nanotubes with glutamic acid (GABNNTs). Based on Monte Carlo, the results revealed that complexes 6 and 19 exhibited stronger interactions with GABNNTs, attributed to π-π stacking between bipyridine/phenanthroline ligands and GABNNTs. This interaction suggests a greater challenge in their release compared to other compounds. The interaction energy analysis further revealed that complexes 1, 4, and 12/GABNNTs exhibited the lowest stability, indicating weaker binding interactions between these complexes and the GABNNT surface. The adsorption of all complexes on GABNNTs was primarily found to be physisorption. Molecular docking with mushroom tyrosinase (2Y9X) identified complexes 5, 10, 11, 15, and 20 as having the strongest interactions, a trend that is partially supported by chemical hardness analysis. However, DFT-D results indicated that complexes 5, 11, and 20 exhibited the lowest chemical stability, suggesting a trade-off between strong interactions and lower stability in these complexes. METHODS The energies of these systems were estimated using dispersion-corrected density functional theory (DFT-D) calculations performed in Materials Studio 2017. To evaluate the drug delivery potential of GABNNTs for Cu(II) and Zn(II) complexes, the Monte Carlo (MC) method was employed. The structural and electronic properties, as well as the relationship between biological activities and ΔEg, were analyzed by calculating the HOMO-LUMO energy gap using the dispersion-corrected density functional theory (DFT-D) method. Molecular docking was used to interact with mushroom tyrosinase (2Y9X).
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Affiliation(s)
- Najeeb Ullah
- Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan
- Department of Chemistry, Bacha Khan University, KPK, Charsadda, 24420, Pakistan
| | - Amir Karim
- Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan
- Department of Chemistry, Bacha Khan University, KPK, Charsadda, 24420, Pakistan
| | - Muhammad Iqbal
- Department of Chemistry, Bacha Khan University, KPK, Charsadda, 24420, Pakistan.
| | - Rahime Eshaghi Malekshah
- Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan.
- Department of Chemistry, Semnan University, Semnan, Iran.
| | - Saqib Ali
- Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320, Pakistan
| | - Jebiti Haribabu
- Facultad de Medicina, Universidad de Atacama, Los Carreras 1579, 1532502, Copiapo, Chile
- Chennai Institute of Technology, Chennai, 600069, India
| | - Sodio C N Hsu
- Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung, 80708, Taiwan.
- Department of Medical Research, Kaohsiung Medical University Hospital, Kaohsiung, 80708, Taiwan.
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Rehman MU, Zuo Y, Tu N, Guo J, Liu Z, Cao S, Long S. Diverse pharmacological activities of β-carbolines: Substitution patterns, SARs and mechanisms of action. Eur J Med Chem 2025; 287:117350. [PMID: 39933403 DOI: 10.1016/j.ejmech.2025.117350] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 12/18/2024] [Revised: 01/26/2025] [Accepted: 01/30/2025] [Indexed: 02/13/2025]
Abstract
β-Carbolines, a class of indole-containing heterocyclic alkaloids, are widely distributed in nature and possess diverse bioactivities, making them promising drug candidates against a wide range of diseases. The remarkable medicinal potential of β-carbolines has spurred the pharmaceutical research community to study their derivatives extensively. This review updates the development of β-carboline derivatives in recent years (2015-2024), particularly with a focus on their anticancer, antiparasitic, antimicrobial, antiviral, and neuroprotective properties, based on the modification approaches such as substitution on indole N (ring B), pyridine or its reduced forms (ring C), and dimerization of β-carbolines. Moreover, the mechanisms of action and structure-activity relationships of these β-carboline derivatives are highlighted to offer valuable insights on the design and development of new β-carbolines with better pharmacological activities.
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Affiliation(s)
- Muneeb Ur Rehman
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China
| | - Yujie Zuo
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China
| | - Ni Tu
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China
| | - Ju Guo
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China
| | - Ziwei Liu
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China
| | - Shuang Cao
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China.
| | - Sihui Long
- Key Laboratory for Green Chemical Process of Ministry of Education, Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, Hubei Engineering Research Center for Advanced Fine Chemicals, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, 206 1st Rd Optics Valley, East Lake New Technology Development District, Wuhan, Hubei, 430205, China.
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Deng S, Zhong D, Dong Y, Qian Y, Wang B, Hu M, Liu M, Tan K, Zhang C, Tang H. Network Pharmacology and Experimental Validation Reveal Ganodermanontriol Modulates Pneumonia via TNF/NF-κB/MAPKs Signaling Pathway. Food Sci Nutr 2025; 13:e70123. [PMID: 40144560 PMCID: PMC11936839 DOI: 10.1002/fsn3.70123] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 01/06/2025] [Revised: 03/13/2025] [Accepted: 03/14/2025] [Indexed: 03/28/2025] Open
Abstract
Ganoderma lucidum (Leyss. ex Fr.) Karst, commonly known as Lingzhi, has long been employed in traditional Chinese medicine for its medicinal properties, particularly in alleviating respiratory issues like cough and asthma. Recognized both as a therapeutic agent and an edible supplement, Lingzhi is celebrated for its health-promoting benefits. Despite its widespread use, the effectiveness of G. lucidum in treating pneumonia has not been extensively studied, highlighting the need for further research. This research aimed to evaluate the potential of G. lucidum in pneumonia treatment and to uncover the mechanisms behind its effects, specifically examining how its active constituents influence inflammatory pathways. The study utilized approaches such as network pharmacology, bioinformatics, molecular docking, and in vivo experiments. High-performance liquid chromatography (HPLC) and liquid chromatography-mass spectrometry (LC-MS) analyses revealed eight triterpenoids in G. lucidum, with ganodermanontriol being the most prominent. Molecular docking studies anticipated the interactions between these compounds and target proteins, while in vivo experiments on pneumonia-induced rat models assessed the efficacy of ganodermanontriol. Additionally, HPLC and LC-MS confirmed the presence of eight triterpenoids in the ethanol extract of G. lucidum, predominantly ganodermanontriol. Network pharmacology and molecular docking identified key genes-including TNF, EGFR, ESR1, HIF1A, HSP90AA1, and SRC-that played significant roles in the regulation of inflammatory pathways. In vivo results demonstrated that ganodermanontriol treatment mitigated lung tissue damage in rats with experimentally induced pneumonia by reducing the release of inflammatory mediators. Further mechanistic studies showed that ganodermanontriol downregulated TNF-α and inhibited the NF-κB/MAPKs signaling pathways. These findings suggested that ganodermanontriol holds promising potential as an anti-inflammatory agent for pneumonia by targeting the TNF/NF-κB/MAPKs signaling pathway, offering a novel therapeutic approach.
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Affiliation(s)
- Shizhan Deng
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Dequan Zhong
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Yonggan Dong
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Yanan Qian
- Department of Orthopedics and Traumatology, Orthopedic Trauma FacultyHenan University of Chinese MedicineZhengzhouHenanChina
| | - Biao Wang
- Wanbei Coal Electric Group General Hospital Affiliated to Bengbu Medical UniversitySuzhouAnhuiChina
| | - Mengxue Hu
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Meng Liu
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Kemeng Tan
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Chaojie Zhang
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
| | - Heng Tang
- Wanbei Coal Electric Group General HospitalSuzhouAnhuiChina
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12
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Zhao W, Li J, Cai J, Gao J, Hu Y, Dong C. Research Progress on the Antifibrotic Activity of Traditional Chinese Medicine Polysaccharides. Chem Biodivers 2025; 22:e202402012. [PMID: 39563554 DOI: 10.1002/cbdv.202402012] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 08/18/2024] [Revised: 11/15/2024] [Accepted: 11/19/2024] [Indexed: 11/21/2024]
Abstract
Fibrosis is a pathological process characterized by excessive extracellular matrix (ECM) deposition and proliferation fibrous tissue, a condition associated with various chronic diseases, such as liver cirrhosis, inflammation of the lungs, and myocarditis. Clinical treatment options for fibrotic diseases are currently limited and have poor efficacy. However, recent studies have increasingly demonstrated that polysaccharides exhibit significant antifibrotic activity by modulating cell proliferation and migration, inhibiting inflammation and oxidative stress associated fibrosis and regulating gut microbiota. This review provides an overview of recent advances in polysaccharide research for antifibrosis and offers new perspectives on the treatment of fibrotic diseases.
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Affiliation(s)
- Wenjing Zhao
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
| | - Jieming Li
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
| | - Juntao Cai
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
| | - Jie Gao
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
| | - Yulong Hu
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
| | - Chunhong Dong
- Academy of Chinese Medical Science, Henan University of Chinese Medicine, Zhengzhou, China
- Henan Polysaccharide Research Center, Zhengzhou, China
- Henan Key Laboratory of Chinese Medicine for Polysaccharides and Drugs Research, Zhengzhou, China
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Khan A, Alzahrani HA, Felemban SG, Algarni AS, Alenezi ABS, Kamal M, Rehman ZU, Asdaq SMB, Ahmed N, Alharbi BM, Alanazi BS, Imran M. Exploring TGF-β signaling in benign prostatic hyperplasia: from cellular senescence to fibrosis and therapeutic implications. Biogerontology 2025; 26:79. [PMID: 40159577 DOI: 10.1007/s10522-025-10226-x] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 02/01/2025] [Accepted: 03/20/2025] [Indexed: 04/02/2025]
Abstract
As men get older, they often develop benign prostatic hyperplasia (BPH), an enlarged prostate that is not cancerous or dangerous. Although the etiology of BPH is unknown, increasing evidence indicates that the TGF-β signaling pathway might be a key player in its pathogenesis. TGF-β is a pleiotropic cytokine involved in proliferation, differentiation, and extracellular matrix re-modeling, which are all dysregulated in BPH. Cellular senescence is primarily initiated by TGF-β--induced, irreversible growth arrest and usually limits the prostate gland's hyperplastic growth. Moreover, senescent cells generate a Senescence-Associated Secretory Phenotype (SASP), which consists of numerous proinflammatory and profibrotic factors that can worsen disease ontogeny. In addition, TGF-β is among the most fibrogenic factors. At the same time, fibrosis involves a massive accumulation of extracellular matrix proteins, which can increase tissue stiffness and a loss of normal organ functions. TGF-β-mediated fibrosis in BPH changes the mechanical properties of the prostate and surrounding tissues to contribute to lower urinary tract symptoms. This review discusses the complicated molecular signaling of TGF-β underlying changes in cellular senescence and fibrosis during BPH concerning its therapeutic potential.
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Affiliation(s)
- Abida Khan
- Department of Pharmaceutical Chemistry, College of Pharmacy, Northern Border University, 91911, Rafha, Saudi Arabia
- Center for Health Research, Northern Border University, Arar, 73213, Saudi Arabia
| | - Hayat Ali Alzahrani
- Medical Laboratory Technology Department, College of Medical Applied Science, Northern Border University, Arar, Saudi Arabia
| | - Shatha Ghazi Felemban
- Medical Laboratory Sciences Department, Fakeeh College for Medical Sciences, 21461, Jeddah, Saudi Arabia
| | - Alanood Saeed Algarni
- Department of Pharmacology and Toxicology, College of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia
| | | | - Mehnaz Kamal
- Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia
| | - Zia Ur Rehman
- Health Research Centre, Jazan University, P.O. Box 114, 45142, Jazan, Saudi Arabia
- Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Jazan University, P.O. Box 114, Jazan, 45142, Kingdom of Saudi Arabia
| | | | - Naveed Ahmed
- Department of Assistance Medical Sciences, Applied College, University of Tabuk, 71491, Tabuk, Saudi Arabia
| | - Bashayer Mohammed Alharbi
- Department of Pharmacy, Johns Hopkins Aramco Healthcare, P.O. Box 10352, 31311, Dhahran, Eastern Province, Saudi Arabia
| | - Bander Sharqi Alanazi
- Department of Nursing Administration, Northern Area Armed Forces Hospital, 31991, Hafer AlBaten, Saudi Arabia
| | - Mohd Imran
- Department of Pharmaceutical Chemistry, College of Pharmacy, Northern Border University, 91911, Rafha, Saudi Arabia.
- Center for Health Research, Northern Border University, Arar, 73213, Saudi Arabia.
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Liu Z, Zhang H, Chen X, Yu W, Li S, Kang L, Li S, Jiang Y, Zhou X. The effects of fermented Astragalus polysaccharides on the growth performance, antioxidant capacity and intestinal health of broilers. Front Vet Sci 2025; 12:1530117. [PMID: 40070915 PMCID: PMC11894608 DOI: 10.3389/fvets.2025.1530117] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/18/2024] [Accepted: 02/11/2025] [Indexed: 03/14/2025] Open
Abstract
This study aimed to investigate the effects of fermented Astragalus polysaccharides(FAP) on the growth performance, antioxidant capacity and intestinal health of broilers. A total of 1,080 Cyan-shank Partridge chickens were divided into 4 groups, with 6 replicates per group and 45 chickens per replicate. Add 0% (T1), 0.2% (T5), 0.4% (T6) and 0.6% (T7) of FAP to the basal diet, respectively. The trial lasted for 42 days. The results indicated that, compared to the T1 group, FW and ADG of broilers in each treatment group were significantly increased (p < 0.05). The slaughter rates of the T6 and T7 groups were significantly higher compared to the T1 group, meanwhile, the carcass yields of the T5, T6, and T7 groups were notably enhanced (p < 0.05). Compared with T1 group, the activities of CAT, GSH-Px and the content of T-AOC in T6 and T7 groups were increased (p < 0.05), while the content of MDA was decreased (p < 0.05). All groups exhibited significantly VH and VH/CD in the duodenum compared to the T1 group (p < 0.05). Compared with the T1 group, the relative mRNA expression levels of ZO-1 and Claudin in the jejunal mucosa of broilers in all groups were significantly up-regulated, while the expressions of IL-1β, IL-6, TNF-α, and IFN-γ were down-regulated (p < 0.05). 16S rDNA sequencing analysis revealed that at the phylum level, the abundance of Verrucomicrobiota in the T6 group was significantly increased compared to the T1 group (p < 0.05). Cyanobacteria, Nitrospirota, Elusimicrobiota, and Acidobacteriota were unique to the T6 group, while Cyanobacteria and Elusimicrobiota were unique to the T5 group compared to the T1 group. At the genus level, the abundance of Desulfovibrio was significantly reduced in the T6 group compared to the T1 group (p < 0.05). Additionally, fermented Astragalus polysaccharides increased the abundance of Bacteroidota, Campilobacterota, Deferribacterota, Firmicutes, Fusobacteriota, Proteobacteria, and Spirochaetota (p < 0.05). The LEfSe analysis found that Clostridia_vadinBB60_group and Comamonas were identified as potential biomarkers. Overall, feeding fermented Astragalus polysaccharides can enhance the growth performance, slaughter characteristics, and antioxidant capacity of broiler chickens by modulating the gut microbiota and strengthening intestinal barrier function.
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Affiliation(s)
- Zhenkun Liu
- Chongqing Three Gorges Vocational College, Chongqing, China
| | - Huaidan Zhang
- Leshan Academy of Agriculture Science, Leshan, China
| | - Xianxin Chen
- Leshan Academy of Agriculture Science, Leshan, China
| | - Weiwei Yu
- Chongqing Three Gorges Vocational College, Chongqing, China
| | - Shiyi Li
- Leshan Academy of Agriculture Science, Leshan, China
| | - Lijuan Kang
- Leshan Academy of Agriculture Science, Leshan, China
| | - Songlin Li
- Leshan Academy of Agriculture Science, Leshan, China
- Institute of Animal Nutrition, Sichuan Agricultural University, Chengdu, China
| | - Yilong Jiang
- Leshan Academy of Agriculture Science, Leshan, China
| | - Xinhong Zhou
- School of Life Science and Engineering, Southwest University of Science and Technology, Mianyang, China
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Rapuru R, Begum RF, Singh SA, Vellapandian C, Ali N, AlAsmari AF, Prajapati BG. Exploring the therapeutic potential of leriodenine and nuciferine from Nelumbo nucifera for renal fibrosis: an In-silico analysis. Z NATURFORSCH C 2025:znc-2024-0229. [PMID: 39925105 DOI: 10.1515/znc-2024-0229] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 10/16/2024] [Accepted: 01/18/2025] [Indexed: 02/11/2025]
Abstract
A major problem in chronic kidney illnesses is renal fibrosis. This research investigates the therapeutic potential of compounds derived from Nelumbo nucifera (Lotus). Comprehensive screening identified these compounds, which exhibit promising binding affinities with key targets associated with renal fibrosis. Leriodenine and Nuciferine demonstrate substantial potential by modulating critical targets such as PTGS2, JUN, EGFR, STAT3, mTOR, and AKT1. The identified biomolecule-target-pathway network highlights the intricate interactions underlying the therapeutic effects of lotus seed compounds in renal fibrosis. Strong binding affinities with PTGS2-PDBID:5F19, Leriodenine -8.99 kcal/mol and Nuciferine -9.33 kcal/mol, and JUN-PDBID:1S9K, Leriodenine -7.95 kcal/mol and Nuciferine -7.05 kcal/mol are shown by molecular docking investigations, indicating their potential as fibrotic process inhibitors. During 10 ns of molecular docking simulations, these compounds demonstrated robust hydrogen-bonding connections within the protein's active site, leading to a possible alteration in the conformation of the ligand-binding site. The research establishes the foundation for future experimental validation, clinical trials, to bridge the translational gap. The research combines target prediction, protein-protein interaction studies, and biomolecular screening to clarify the molecular pathways behind renal fibrosis. We also carried out Insilico molecular docking and carried out molecular dynamics simulation of the best compound identified to obtain more precise results.
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Affiliation(s)
- Rushendran Rapuru
- Department of Pharmacology, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur 603 203, Chengalpattu, Tamil Nadu, India
| | - Rukaiah Fatma Begum
- Institute of Pharmaceutical Research, GLA University, Mathura 281406, Uttar Pradesh, India
| | - S Ankul Singh
- Department of Pharmacology, Faculty of Pharmacy, Dr. M.G.R Educational and Research Institute, Velappanchavadi, Chennai 600 077, Tamil Nadu, India
| | - Chitra Vellapandian
- Department of Pharmacology, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur 603 203, Chengalpattu, Tamil Nadu, India
| | - Nemat Ali
- Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
| | - Abdullah F AlAsmari
- Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
| | - Bhupendra G Prajapati
- Shree S. K. Patel College of Pharmaceutical Education and Research, 79233 Ganpat University , Kherva, Mahesana, 384012, Gujarat, India
- Faculty of Pharmacy, Silpakorn University, Sanam Chandra Palace Campus,6 Rajamankha Nai Road, Amphoe Muang, Nakhon Pathom Province 73000, Thailand
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Gang R, Okello D, Ban Y, Kang Y. A systematic review of Aspilia africana (Pers.) C.D. adams traditional medicinal uses, phytoconstituents, bioactivities, and toxicities. Pharmacol Res 2025; 212:107590. [PMID: 39778640 DOI: 10.1016/j.phrs.2025.107590] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Submit a Manuscript] [Subscribe] [Scholar Register] [Received: 08/27/2024] [Revised: 12/17/2024] [Accepted: 01/04/2025] [Indexed: 01/11/2025]
Abstract
Aspilia africana (Pers.) C. D. Adams, popularly referred to as wild sunflower, has been used for generations across several African communities to treat various diseases, including malaria, wounds, osteoporosis, diabetes mellitus, gastric ulcers, measles, tuberculosis, stomach ache, rheumatic pains, and gonorrhea. This study aimed to systematically and critically compile data on the traditional medicinal uses, phytochemistry, bioactivities, botanical descriptions, and toxicities of A. africana. Relevant research findings were retrieved and organized from various databases, including PubMed and ScienceDirect, in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses guidelines. To date, 149 phytochemicals have been identified from various A. africana parts and they primarily belong to the classes of terpenoids, lipids, hydrocarbons, phenolics, and esters. The extracts and bioactive phytochemicals of A. africana have revealed several pharmacological properties, including antimalarial, anticancer, wound healing, anti-inflammatory, antidiabetic, and antimicrobial activities. However, the major components responsible for these bioactivities and their mechanisms of action in some diseases have not yet been clearly identified. Additionally, toxicity and clinical trial data for A. africana are limited with most toxicological assessments being acute in nature. Therefore, further research on the mechanisms of action of the pure bioactive phytochemicals and toxicity of A. africana are necessary to better understand its efficacy and safety. Taken together, this study provides comprehensive information on the traditional medicinal uses, phytochemistry, bioactivities, and toxicity of A. africana, and a reference for future studies, relevant to the development of therapeutic products.
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Affiliation(s)
- Roggers Gang
- Korean Convergence Medical Science Major, Korea National University of Science and Technology (UST), Daejeon 34113, South Korea; Herbal Medicine Resources Research Center, Korea Institute of Oriental Medicine (KIOM), 111 Geonjae-Ro, Naju-Si, South Korea; National Agricultural Research Organization (NARO), National Semi-Arid Resources Research Institute (NaSARRI), Soroti, Uganda
| | - Denis Okello
- Department of Biological Sciences, Kabale University, PO Box 317, Kabale, Uganda
| | - Yeongjun Ban
- Herbal Medicine Resources Research Center, Korea Institute of Oriental Medicine (KIOM), 111 Geonjae-Ro, Naju-Si, South Korea
| | - Youngmin Kang
- Korean Convergence Medical Science Major, Korea National University of Science and Technology (UST), Daejeon 34113, South Korea; Herbal Medicine Resources Research Center, Korea Institute of Oriental Medicine (KIOM), 111 Geonjae-Ro, Naju-Si, South Korea.
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Shehzadi SA, Ahmed F, Islam A, Ahmed Z, Abdullah K, Younas F, Haider A, Tariq M, Noureldeen A, Albogami B, Darwish H, Alajmi FEM. In Vitro and In Silico Assessment of Antileishmanial Potential of Novel Tri- and Penta-Valent Antimony Complexes With Phenolic Ligands. Drug Dev Res 2025; 86:e70067. [PMID: 39943802 DOI: 10.1002/ddr.70067] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 10/24/2024] [Revised: 01/08/2025] [Accepted: 01/31/2025] [Indexed: 05/09/2025]
Abstract
Leishmaniasis, caused by protozoan parasites of the genus Leishmania, affects nearly 12 million people annually worldwide, and has limited, highly toxic therapeutic options. This study reports the synthesis, in vitro and in silico evaluations of four novel antimony complexes (3a-3d) as potent and safe antileishmanial agents. The complexes were synthesized using Sb-salts with different phenolic ligands and characterized by elemental analysis, FT-IR and NMR spectroscopic techniques. Structural parameters were further evaluated via DFT studies. The antileishmanial activity of these complexes (3a-3d) was assessed in vitro against promastigote and axenic amastigote forms of Leishmania tropica, showing promising potential as antileishmanial agents. Complex 3a and 3c were particularly active, with IC50 values of 10.8 ± 2.1 and 11.0 ± 2.0 μmol/L against promastigotes, and 20.14 ± 6.11 and 27.72 ± 0.13 μmol/L against amastigotes, respectively. Molecular docking analysis against receptor protein (PDB ID: 8FI6) from genus Leishmania revealed high binding conformations of synthesized molecules within the active cavity of the target protein. With the lowest Ki value of 1.25 and a pattern of hydrophobic π-interactions and strong conventional hydrogen bonds, complex 3d demonstrated excellent binding affinities within the active pocket. Notably, these complexes exhibited low cytotoxicity, compared to the standard antileishmanial drugs, TA (potassium antimonyl tartrate) and AmB (Amphotericin B), with hemolysis rates of < 12% for all complexes. Our findings suggest that these complexes (3a-3d) are promising candidates for the development of new, safer antileishmanial therapies, combining potent activity against L. tropica with significantly lower cytotoxicity compared to existing treatments.
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Affiliation(s)
- Syeda Aaliya Shehzadi
- Sulaiman Bin Abdullah Aba Al‑Khail‑Centre for Interdisciplinary Research in Basic Sciences (SA‑CIRBS), International Islamic University, Islamabad, Pakistan
| | - Faiz Ahmed
- Department of Chemistry, Government College University Faisalabad, Pakistan
| | - Arshad Islam
- Sulaiman Bin Abdullah Aba Al‑Khail‑Centre for Interdisciplinary Research in Basic Sciences (SA‑CIRBS), International Islamic University, Islamabad, Pakistan
- Department of Pathology, Lady Reading Hospital, Medical Teaching Institute (MTI), Peshawar, Khyber Pukhtunkhawa, Pakistan
| | - Zeshan Ahmed
- Sulaiman Bin Abdullah Aba Al‑Khail‑Centre for Interdisciplinary Research in Basic Sciences (SA‑CIRBS), International Islamic University, Islamabad, Pakistan
| | - Khizar Abdullah
- Department of Pathology, Lady Reading Hospital, Medical Teaching Institute (MTI), Peshawar, Khyber Pukhtunkhawa, Pakistan
| | - Farhan Younas
- Sulaiman Bin Abdullah Aba Al‑Khail‑Centre for Interdisciplinary Research in Basic Sciences (SA‑CIRBS), International Islamic University, Islamabad, Pakistan
| | - Ali Haider
- Department of Chemistry, Quaid-i-Azam University, Islamabad, Pakistan
| | - Muhammad Tariq
- Department of Medical Laboratory Technology, University College of Duba, University of Tabuk, Tabuk, Kingdom of Saudi Arabia
| | - Ahmed Noureldeen
- Department of Biology, College of Sciences, Taif University, Taif, Saudi Arabia
| | - Bander Albogami
- Department of Biology, College of Sciences, Taif University, Taif, Saudi Arabia
| | - Hadeer Darwish
- Department of Biotechnology, College of Sciences, Taif University, Taif, Saudi Arabia
| | - Fatemah Enad M Alajmi
- Department of Biology, College of Science, University of Hafr Al Batin, Hafr Al Batin, Saudi Arabia
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Shah TA, Alam A, Zainab, Khan M, Elhenawy AA, Tajuddin AM, Ayaz M, Said M, Shah SAA, Khan A, Latif A, Ali M, Al-Harrasi A, Ahmad M. Copper(II) complexes of 2-hydroxy-1-naphthaldehyde Schiff bases: synthesis, in vitro activity and computational studies. Future Med Chem 2025; 17:313-328. [PMID: 39882766 PMCID: PMC11792854 DOI: 10.1080/17568919.2025.2458452] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/25/2024] [Accepted: 01/16/2025] [Indexed: 01/31/2025] Open
Abstract
BACKGROUND Due to the divers biological applications of Cu(II) complexes, we in this study reports the various Cu(II) complexes. The study aims to synthesize and assess new Cu(II) complexes as powerful β-glucuronidase inhibitors. METHODS Five Schiff base ligands and their complexes were synthesized, characterized, and screened against β-glucuronidase inhibitory activity. RESULTS In the series, compounds 3e, 3c, 2b, and 2c ascribed powerful inhibition ranging from (IC50 = 3.0 ± 0.7 µM) to (IC50 = 19.2 ± 0.8 µM). A precise and particular arrangement of atoms is suggested by the triclinic p-1 space group and the existence of a single molecule in an asymmetric unit, which are indispensable for the reactivity as well as the stability of the compounds. The analysis of the Hirshfeld surface provides information about the hydrogen intermolecular and π-π interactions. Based on molecular docking, binding potency increasing by complexation 3a-e compared to ligands 2a-e as well as reference Saccharic acid and uronic isofagomine inhibitor, suggesting that it may be a potent inhibitor of these receptors. CONCLUSION The work recognizes latent active compounds for novel β-glucoronidase inhibitors, by further support these may be harnessed for the development of potent drugs.
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Affiliation(s)
- Tanzeela Ahmad Shah
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Aftab Alam
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Zainab
- College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang, China
| | - Majid Khan
- Department of Biochemistry, Hazara University, Mansehra, Pakistan
| | - Ahmed A. Elhenawy
- Chemistry Department, Faculty of Science, Al-Baha University, Al-Bahah, Saudi Arabia
- Chemistry Department, Faculty of Science, Al-Azhar University, Nasr City, Egypt
| | - Amalina Mohd Tajuddin
- Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam, Selangor, Malaysia
| | - Muhammad Ayaz
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Muhammad Said
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Syed Adnan Ali Shah
- Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam, Selangor, Malaysia
- Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, Bandar Puncak Alam, Selangor, Malaysia
| | - Ajmal Khan
- Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, PC, Sultanate of Oman
- Department of Chemical and Biological Engineering, College of Engineering, Korea University, Seongbuk, Seoul, Republic of Korea
| | - Abdul Latif
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Mumtaz Ali
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
| | - Ahmed Al-Harrasi
- Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, PC, Sultanate of Oman
| | - Manzoor Ahmad
- Department of Chemistry, University of Malakand, Dir Lower, Khyber Pakhtunkhwa, Pakistan
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Khalid T, Malik A, Rasool N, Kanwal A, Nawaz H, Almas I. Cracking the code: the clinical and molecular impact of aminopyridines; a review (2019-2024). RSC Adv 2025; 15:688-711. [PMID: 39781020 PMCID: PMC11708541 DOI: 10.1039/d4ra07438f] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Track Full Text] [Download PDF] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 10/17/2024] [Accepted: 12/16/2024] [Indexed: 01/11/2025] Open
Abstract
Aminopyridines belong to a class of compounds that are monoamino and diamino derivatives of pyridine. They work primarily by blocking voltage-gated potassium channels in a dose-dependent manner. Essential heterocycles used extensively in synthetic, natural products, and medicinal chemistry are aminopyridine and its derivatives. A vast array of biological and pharmacological effects can result from the interaction of aminopyridine rings with different enzymes and receptors, due to their unique structural properties. Aminopyridine research is continually growing, and there are now greater expectations for how it may aid in the treatment of numerous disorders. This review article will serve as an innovative platform for researchers investigating aminopyridine compounds, intending thoroughly to examine both traditional and novel synthesis strategies in addition to investigating the various biological characteristics displayed by these adaptable heterocycles. We attempt to provide valuable insights that will contribute to further progress in the synthesis and utilization of aminopyridines in various fields.
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Affiliation(s)
- Tahira Khalid
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
| | - Ayesha Malik
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
| | - Nasir Rasool
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
| | - Aqsa Kanwal
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
| | - Hamna Nawaz
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
| | - Iffat Almas
- Department of Chemistry, Government College University Faisalabad Faisalabad 38000 Pakistan
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20
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Wong JHM, Sim B, Owh C, Ow V, Teo VTA, Ng EWL, Boo YJ, Lin Q, Lim JYC, Loh XJ, Goh R. Modular Synthetic Platform to Tailor Therapeutic-Specific Delivery in Injectable Hydrogels. ACS APPLIED MATERIALS & INTERFACES 2024; 16:65741-65753. [PMID: 39561760 DOI: 10.1021/acsami.4c15889] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Subscribe] [Scholar Register] [Indexed: 11/21/2024]
Abstract
Injectable thermoresponsive hydrogels (thermogels), valued for their conformability and minimal invasiveness, are increasingly used as in situ forming implants for drug delivery and as regenerative scaffolds. These gels exhibit sol-to-gel phase transitions at body temperature. As localized depots and scaffolds, these gels determine the chemical and mechanical environments and could dramatically influence the release kinetics of drugs or the fate of cells. Current synthetic approaches for thermogels, however, often limit the ability to fully exploit interactions between the thermogel matrix and the encapsulated agent. In this study, we introduce a modular synthetic platform for creating a library of functionalized polyurethane thermogels that enables customization of gelation properties and intermolecular interactions. These thermogels can exhibit a wide range of stiffness, offer complementary ionic interactions, and enhance hydrophobic interactions and hydrogen bonding. By leveraging these tunable interactions between the thermogelling scaffold, functional groups, and encapsulated agents, we achieved sustained and controlled release, from days to over 6 months, for both low and high molecular weight drug analogs. Release profiles varied from monophasic to biphasic and triphasic depending on the compatibility between the thermogel properties and the encapsulated agents. The design rules identified here support the development of drug-specific formulations, facilitating precise, sustained, and modulated release tailored to therapeutic needs. Beyond providing an adaptable strategy for customizable injectable drug depots, this synthetic strategy lays the groundwork for future iterations of multi stimuli-responsive thermogels with enhanced bioactivity, advancing the potential for customizable, biointeractive therapeutic systems.
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Affiliation(s)
- Joey Hui Min Wong
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
| | - Belynn Sim
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
- School of Materials Science and Engineering, Nanyang Technological University (NTU), Singapore 639798, Republic of Singapore
| | - Cally Owh
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
- Department of Biomedical Engineering, National University of Singapore (NUS), 4 Engineering Drive 3, Singapore 117583, Singapore
| | - Valerie Ow
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
- Department of Biomedical Engineering, National University of Singapore (NUS), 4 Engineering Drive 3, Singapore 117583, Singapore
| | - Vincent Ting An Teo
- School of Materials Science and Engineering, Nanyang Technological University (NTU), Singapore 639798, Republic of Singapore
| | - Elson Wei Long Ng
- School of Materials Science and Engineering, Nanyang Technological University (NTU), Singapore 639798, Republic of Singapore
| | - Yi Jian Boo
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
| | - Qianyu Lin
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
| | - Jason Y C Lim
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
- Department of Materials Science and Engineering, National University of Singapore (NUS), 9 Engineering Drive, Singapore 117576, Singapore
| | - Xian Jun Loh
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
- School of Materials Science and Engineering, Nanyang Technological University (NTU), Singapore 639798, Republic of Singapore
- Department of Materials Science and Engineering, National University of Singapore (NUS), 9 Engineering Drive, Singapore 117576, Singapore
| | - Rubayn Goh
- Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, #08-03 Innovis, Singapore 138634, Republic of Singapore
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21
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HANG W, WANG L, BO Y, ZUO S, WANG S, LI H, BU C, ZHAO J, ZHOU X. Bufei Huoxue capsule alleviates silicosis by inhibiting the activation of nucleotide-like receptor containing pyrin domain 3 inflammasome and macrophages polarization based on network pharmacology. J TRADIT CHIN MED 2024; 44:1236-1246. [PMID: 39617709 PMCID: PMC11589560 DOI: 10.19852/j.cnki.jtcm.20240626.004] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Grants] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/11/2023] [Accepted: 03/08/2024] [Indexed: 12/17/2024]
Abstract
OBJECTIVE To predict the targets of Bufei Huoxue capsule (, BFHX) using network pharmacology analysis and to explore its effects and functional targets in a silicotic rat model. METHODS The drug and disease targets were correlated through network pharmacology analysis to explore the targets and signaling pathways of BFHX affecting silicosis. NR8383 cells were cultured to verify the core genes and pathways. A rat model of silicosis was established to verify whether the mechanism behind SiO2-caused pulmonary fibrosis was alleviated by BFHX (0.82 g/kg) and how it affected key targets and pathways. RESULTS Overlapping BFHX and silicotic gene targets produced 159 interactive targets, and 55 were screened by network topology analysis. The results of gene ontology and Kyoto encyclopedia of genes and genomes enrichment analyses suggested that BFHX could affect silicosis through the nucleotide-like receptor containing pyrin domain 3 (NLRP3) inflammasome. In NR8383 cells, the expression of core genes related to the NLRP3 inflammasome could be inhibited by BFHX treatment. BFHX reduced the degree of alveolitis and collagen deposition, attenuating pulmonary fibrosis in SiO2-induced rat model. Pulmonary macrophage pyroptosis after SiO2 exposure was observed under transmission electron microscopy. BFHX alleviated the morphological characteristics of pyroptosis. BFHX also reduced the expression of NLRP3, caspase-1, interleukin-1 beta (IL-1β), IL-18, IL-6, and tumor necrosis factor-alpha in lung tissues of silicotic rat model. BFHX affected the K ion content in bronchoalveolar lavage fluid when assessed by energy dispersive spectrometer testing. The expression of CD68+ and CD206+ were also reduced after BFHX intervention. CONCLUSION NOD-like receptor signaling is vital for BFHX's effects on silicosis. It exerts anti-pulmonary fibrosis effects by inhibiting pulmonary macrophage pyroptosis and polarization through NLRP3 inflammasome activation.
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Affiliation(s)
- Wenlu HANG
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Lin WANG
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Yun BO
- 2 Medical College of Anhui University of Science and Technology, Anhui 232001, China
| | - Shurun ZUO
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Songquan WANG
- 3 School of Mechatronic Engineering, Jiangsu Normal University, Xuzhou 221000, China
| | - Haiquan LI
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Chunlu BU
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Jie ZHAO
- 1 Department of Respiratory and Critical Care Medicine, Second Affiliated Hospital of Xuzhou Medical University, Xuzhou 221000, China
| | - Xianmei ZHOU
- 4 Department of Respiratory Medicine, Jiangsu Province Hospital of Chinese Medicine, Nanjing 210023, China
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22
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Shi Y, Ma P. Pharmacological effects of Astragalus polysaccharides in treating neurodegenerative diseases. Front Pharmacol 2024; 15:1449101. [PMID: 39156112 PMCID: PMC11327089 DOI: 10.3389/fphar.2024.1449101] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 06/14/2024] [Accepted: 07/22/2024] [Indexed: 08/20/2024] Open
Abstract
Astragalus membranaceus widely used in traditional Chinese medicine, exhibits multiple pharmacological effects, including immune stimulation, antioxidation, hepatoprotection, diuresis, antidiabetes, anticancer, and expectorant properties. Its main bioactive compounds include flavonoids, triterpene saponins, and polysaccharides. Astragalus polysaccharides (APS), one of its primary bioactive components, have been shown to possess a variety of pharmacological activities, such as antioxidant, immunomodulatory, anti-inflammatory, antitumor, antidiabetic, antiviral, hepatoprotective, anti-atherosclerotic, hematopoietic, and neuroprotective effects. This review provides a comprehensive summary of the molecular mechanisms and therapeutic effects of APS in treating neurodegenerative diseases, including Alzheimer's disease (AD), Parkinson's disease (PD), and multiple sclerosis (MS). It discusses how APS improve insulin resistance, reduce blood glucose levels, enhance cognitive function, and reduce Aβ accumulation and neuronal apoptosis by modulating various pathways such as Nrf2, JAK/STAT, Toll, and IMD. For PD, APS protect neurons and stabilize mitochondrial function by inhibiting ROS production and promoting autophagy through the PI3K/AKT/mTOR pathway. APS also reduce oxidative stress and neurotoxicity induced by 6-hydroxydopamine, showcasing their neuroprotective effects. In MS, APS alleviate symptoms by suppressing T cell proliferation and reducing pro-inflammatory cytokine expression via the PD-1/PD-Ls pathway. APS promote myelin regeneration by activating the Sonic hedgehog signaling pathway and fostering the differentiation of neural stem cells into oligodendrocytes. This article emphasizes the significant antioxidant, anti-inflammatory, immunomodulatory, and neuroprotective pharmacological activities of APS, highlighting their potential as promising candidates for the treatment of neurodegenerative diseases.
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Affiliation(s)
| | - Ping Ma
- School of Basic Medical, Chengdu University of Traditional Chinese Medicine, Chengdu, Sichuan, China
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23
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Hung TW, Hsieh YH, Lee HL, Ting YH, Lin CL, Chao WW. Renoprotective effect of rosmarinic acid by inhibition of indoxyl sulfate-induced renal interstitial fibrosis via the NLRP3 inflammasome signaling. Int Immunopharmacol 2024; 135:112314. [PMID: 38788450 DOI: 10.1016/j.intimp.2024.112314] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 01/11/2024] [Revised: 05/10/2024] [Accepted: 05/19/2024] [Indexed: 05/26/2024]
Abstract
We previously reported that rosmarinic acid (RA) ameliorated renal fibrosis in a unilateral ureteral obstruction (UUO) murine model of chronic kidney disease. This study aimed to determine whether RA attenuates indoxyl sulfate (IS)-induced renal fibrosis by regulating the activation of the NLRP3 inflammasome/IL-1β/Smad circuit. We discovered the NLRP3 inflammasome was activated in the IS treatment group and downregulated in the RA-treated group in a dose-dependent manner. Additionally, the downstream effectors of the NLRP3 inflammasome, cleaved-caspase-1 and cleaved-IL-1β showed similar trends in different groups. Moreover, RA administration significantly decreased the ROS levels of reactive oxygen species in IS-treated cells. Our data showed that RA treatment significantly inhibited Smad-2/3 phosphorylation. Notably, the effects of RA on NLRP3 inflammasome/IL-1β/Smad and fibrosis signaling were reversed by the siRNA-mediated knockdown of NLRP3 or caspase-1 in NRK-52E cells. In vivo, we demonstrated that expression levels of NLRP3, c-caspase-1, c-IL-1β, collagen I, fibronectin and α-SMA, and TGF- β 1 were downregulated after treatment of UUO mice with RA or RA + MCC950. Our findings suggested RA and MCC950 synergistically inhibited UUO-induced NLRP3 signaling activation, revealing their renoprotective properties and the potential for combinatory treatment of renal fibrosis and chronic kidney inflammation.
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Affiliation(s)
- Tung-Wei Hung
- School of Medicine, Chung Shan Medical University, Taichung 40201, Taiwan; Division of Nephrology, Department of Medicine, Chung Shan Medical University Hospital, Taichung 40201, Taiwan
| | - Yi-Hsien Hsieh
- Institute of Medicine, Chung Shan Medical University, Taichung 40201, Taiwan; Department of Medical Research, Chung Shan Medical University Hospital, Taichung 40201, Taiwan
| | - Hsiang-Lin Lee
- School of Medicine, Chung Shan Medical University, Taichung 40201, Taiwan; Deptartment of Surgery, Chung Shan Medical University Hospital, Taichung 40201, Taiwan
| | - Yi-Hsuan Ting
- Institute of Medicine, Chung Shan Medical University, Taichung 40201, Taiwan
| | - Chu-Liang Lin
- Institute of Medicine, Chung Shan Medical University, Taichung 40201, Taiwan
| | - Wen-Wan Chao
- Department of Nutrition and Health Sciences, Kainan University, Taoyuan 33857, Taiwan.
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Byregowda BH, Baby K, Maity S, Nayak UY, S G, Fayaz SM, Nayak Y. Network pharmacology and in silico approaches to uncover multitargeted mechanism of action of Zingiber zerumbet rhizomes for the treatment of idiopathic pulmonary fibrosis. F1000Res 2024; 13:216. [PMID: 39931327 PMCID: PMC11809647 DOI: 10.12688/f1000research.142513.1] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Figures] [Journal Information] [Submit a Manuscript] [Subscribe] [Scholar Register] [Accepted: 06/10/2024] [Indexed: 02/13/2025] Open
Abstract
Background Idiopathic pulmonary fibrosis (IPF) is a disease with high mortality, and there are only two specific drugs available for therapeutic management with limitations. The study aims to identify comprehensive therapeutic mechanisms of Zingiber zerumbet rhizomes (ZZR) to treat IPF by using network pharmacology followed battery of in silico studies. Methods The protein-protein interaction network was developed using Cytoscape to obtain core disease targets involved in IPF and their interactive molecules of ZZR. Based on the pharmacophore properties of phytomolecules from ZZR, the drug targets in IPF were explored. Protein-protein interaction network was built in Cytoscape to screen potential targets and components of ZZR. Molecular docking and dynamics were conducted as an empirical study to investigate the mechanism explored through network pharmacology in relation to the hub targets. Results The network analysis conferred kaempferol derivatives that had demonstrated a promising therapeutic effect on the perturbed, robust network hubs of TGF-β1, EGFR, TNF-α, MMP2 & MMP9 reported to alter the biological process of mesenchymal transition, myofibroblast proliferation, and cellular matrix deposition in pulmonary fibrosis. The phytomolecules of ZZR act on two major significant pathways, namely the TGF-β-signaling pathway and the FOXO-signaling pathway, to inhibit IPF. Confirmational molecular docking and dynamics simulation studies possessed good stability and interactions of the protein-ligand complexes by RMSD, RMSF, rGyr, SASA, and principal component analysis (PCA). Validated molecular docking and dynamics simulations provided new insight into exploring the mechanism and multi-target effect of ZZR to treat pulmonary fibrosis by restoring the alveolar phenotype through cellular networking. Conclusions Network pharmacology and in silico studies confirm the multitargeted activity of ZZR in the treatment of IPF. Further in vitro and in vivo studies are to be conducted to validate these findings.
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Affiliation(s)
- Bharath Harohalli Byregowda
- Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
| | - Krishnaprasad Baby
- Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
| | - Swastika Maity
- Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
| | - Usha Yogendra Nayak
- Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576194, India
| | - Gayathri S
- Department of Biotechnology, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
| | - Shaik Mohammad Fayaz
- Department of Biotechnology, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
| | - Yogendra Nayak
- Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India
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Wang C, Li Q, Qiu D, Guo Y, Ding X, Jiang K. An efficient and environmentally-friendly extraction, characterization and activity prediction of polysaccharides from Rhizoma et Radix Notopterygii. Int J Biol Macromol 2024; 265:130907. [PMID: 38492707 DOI: 10.1016/j.ijbiomac.2024.130907] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 10/18/2023] [Revised: 02/29/2024] [Accepted: 03/13/2024] [Indexed: 03/18/2024]
Abstract
Traditional hot water reflux extraction, ultrasonic-water extraction (UW), ultrasonic-natural deep eutectic solvent (NADES) extraction (U-NADES), ultrasonic-water and enzyme extraction (U-W-E) and ultrasonic-NADES and enzyme extraction (U-NADES-E) are employed for the extraction of Rhizoma et Radix Notopterygii polysaccharides (RNP), in which, the U-NADES-E has being proved as the most effective method. Response Surface Methodology (RSM) was utilized to optimize the conditions for U-NADES-E method. Using the optimal extraction conditions, the yield of RNP can be enhanced by nearly two-fold in comparison to the traditional extraction method, achieving a yield of 7.38 %, with a mere 30-min treatment and low ultrasonic power at 240 W. The RNP's composition included Rhamnose, Arabinose, Galactose, Glucose and Galacturonic Acid by high-performance anion-exchange chromatography. The polysaccharides from two different species of Rhizoma et Radix Notopterygii have also been characterized and identified. Network pharmacology and molecular docking predict that RNP may exert its effects in vivo through binding to PPARA, ACE and REN proteins, thereby potentially impacting diabetes outcomes. This study proposes a new, efficient, energy-saving and environmentally-friendly method for the extraction of RNP.
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Affiliation(s)
- Chenyue Wang
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China
| | - Qian Li
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China.
| | - Daiyu Qiu
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China
| | - Yehong Guo
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China
| | - Xiaoqin Ding
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China
| | - Kan Jiang
- State Key Laboratory of Aridland Crop Science, College of Agronomy, Gansu Agricultural University, Lanzhou 730070, China
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Sun C, Liu H, Chi B, Han J, Koga Y, Afshar K, Liu X. Improvement of idiopathic pulmonary fibrosis through a combination of Astragalus radix and Angelica sinensis radix via mammalian target of rapamycin signaling pathway-induced autophagy in rat. J Thorac Dis 2024; 16:1397-1411. [PMID: 38505077 PMCID: PMC10944740 DOI: 10.21037/jtd-24-28] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Download PDF] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 01/05/2024] [Accepted: 02/18/2024] [Indexed: 03/21/2024]
Abstract
Background There is a major need for effective, well-tolerated treatments for idiopathic pulmonary fibrosis (IPF) in clinic. Astragalus radix (AR; Huangqi) and Angelica sinensis radix (AS; Danggui) have been frequently used in the treatment of IPF. This study aimed to reveal the pharmacological effects and the mechanisms of the action of an AR-AS combination in treating IPF. Methods Sprague-Dawley rats were randomly divided into six groups (n=5): control, bleomycin (BLM) model, AR, AS, AR + AS, and prednisone (PDN) groups. A transforming growth factor-β1 (TGF-β1)-induced MRC-5 cell model were also used. Pulmonary fibrosis, inflammation, oxidative stress, and autophagy were evaluated by performing hematoxylin and eosin (H&E) staining, Masson staining, immunohistochemical staining, quantitative real-time polymerase chain reaction (qRT-PCR), Western blotting, enzyme-linked immunosorbent assay (ELISA), immunofluorescence, and hydroxyproline assay following the treatment of AR, AS, and the AR-AS herb pair. Results Rats administered the AR-AS herb pair had lower α-smooth muscle actin (α-SMA), collagen I, fibronectin, and vimentin levels in lung tissues, and lower inflammatory cytokine levels in rat serum. In addition, the AR-AS herb pair induced mammalian target of rapamycin (mTOR)-mediated autophagy and reduced oxidative stress in BLM-induced rats. The effects of the AR and AS combination were confirmed in MRC-5 cells treated with TGF-β1. Specifically, the combination of AR and AS attenuated MRC-5 cell fibrosis, inflammation, and oxidative stress while inducing autophagy. Conclusions The combination of AR and AS protects against IPF by inducing autophagy via inhibiting the mTOR signaling pathway. The synergistic action of AR and AS is superior to that of either AR or AS alone.
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Affiliation(s)
- Chao Sun
- Department of Disease Prevention, The Second Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, China
| | - Huaman Liu
- Department of Pulmonary and Critical Care Medicine, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, China
| | - Baihong Chi
- Department of Pulmonary and Critical Medicine, People’s Hospital Rizhao, Rizhao, China
| | - Jia Han
- Department of Pulmonary and Critical Care Medicine, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, China
| | - Yasuhiko Koga
- Department of Allergy and Respiratory Medicine, Gunma University Graduate School of Medicine, Gunma, Japan
| | - Kamyar Afshar
- Division of Pulmonary, Critical Care, and Sleep Medicine, University of California San Diego, La Jolla, CA, USA
| | - Xue Liu
- Department of Pulmonary and Critical Care Medicine, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, China
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Li Y, Qin W, Liang Q, Zeng J, Yang Q, Chen Y, Wang J, Lu W. Bufei huoxue capsule alleviates bleomycin-induced pulmonary fibrosis in mice via TGF-β1/Smad2/3 signaling. JOURNAL OF ETHNOPHARMACOLOGY 2023:116733. [PMID: 37277082 DOI: 10.1016/j.jep.2023.116733] [Citation(s) in RCA: 12] [Impact Index Per Article: 6.0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Subscribe] [Scholar Register] [Received: 03/09/2023] [Revised: 05/30/2023] [Accepted: 06/02/2023] [Indexed: 06/07/2023]
Abstract
ETHNOPHARMACOLOGICAL RELEVANCE Bufei huoxue (BFHX) is a Traditional Chinese Medicine formulation that consists of Astragalus Exscapus L, Paeonia Lactiflora Pall, and Psoralea Aphylla L. It can ameliorate collagen deposition and inhibit EMT. However, it remains unknown whether and how BFHX alleviates IPF. AIM OF THE STUDY Our work aimed to explore the therapeutic efficacy of BFHX on IPF and dissect the mechanisms involved. MATERIALS AND METHODS A mouse model of IPF was induced by bleomycin. BFHX was administered on the first day of modeling and maintained for 21 days. Pulmonary fibrosis and inflammation were evaluated by micro-CT, lung histopathology, pulmonary function assessment, and cytokines in BALF. In addition, we examined the signaling molecules involved in EMT and ECM by immunofluorescence, western Blot, EdU, and MMP (Δψm) assays. RESULTS BFHX alleviated lung parenchyma fibrosis as evidenced by Hematoxylin-eosin (H&E), Masson's trichrome staining, and micro-CT, and it improved lung function. In addition, BFHX treatment not only decreased the levels of interleukin (IL)-6 and tumor necrosis factor-α (TNF-α), but also upregulated E-cadherin (E-Cad) and downregulated α-smooth muscle actin (α-SMA), collagen Ӏ (Col Ӏ), vimentin, and fibronectin (FN). Mechanistically, BFHX repressed TGF-β1-driven Smad2/3 phosphorylation, which, in turn, suppressed EMT and transition of fibroblasts to myofibroblasts in vivo and in vitro. CONCLUSION BFHX effectively reduces the occurrence of EMT and inhibits the production of ECM by inhibiting the TGF-β1/Smad2/3 signaling pathway, which provides a potential novel therapeutic strategy for IPF.
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Affiliation(s)
- Yuanyuan Li
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
| | - Wenguang Qin
- Department of Periodontics, Affiliated Stomatology Hospital of Guangzhou Medical University, Guangdong Engineering Research Center of Oral Restoration and Reconstruction, Guangzhou Key Laboratory of Basic and Applied Research of Oral Regenerative Medicine, Guangzhou, China.
| | - Qiuling Liang
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
| | - Jiamin Zeng
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
| | - Qiong Yang
- Key Laboratory of National Health Commission for the Diagnosis & Treatment of COPD, Inner Mongolia People's Hospital, Hohhot, China.
| | - Yuqin Chen
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
| | - Jian Wang
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
| | - Wenju Lu
- State Key Laboratory of Respiratory Diseases, Guangdong Key Laboratory of Vascular Diseases, National Clinical Research Center for Respiratory Diseases, Guangzhou Institute of Respiratory Health, The First Affiliated Hospital of Guangzhou Medical University, Guangzhou, China.
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Liu Y, Sun W, Shen N, Hao W, Xin H, Che F, Cui Y. Network pharmacology and molecular docking combined with widely targeted metabolomics to elucidate the potential compounds and targets of Euphorbia helioscopia seeds for the treatment of pulmonary fibrosis. Comput Biol Med 2023; 160:107007. [PMID: 37150086 DOI: 10.1016/j.compbiomed.2023.107007] [Citation(s) in RCA: 14] [Impact Index Per Article: 7.0] [Reference Citation Analysis] [Abstract] [Key Words] [MESH Headings] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/26/2022] [Revised: 04/23/2023] [Accepted: 05/03/2023] [Indexed: 05/09/2023]
Abstract
BACKGROUND The whole herb of Euphorbia helioscopia has been traditionally used for treating pulmonary tuberculosis, malaria, warts, lung cancer and bacillary dysentery for a long time in China. However, E. helioscopia seeds are often discarded and its medicinal value is often ignored, resulting in a waste of resources. METHOD In this work, widely targeted metabolomics based on UPLC-ESI-QTRAP-MS/MS methods and metware database (MWDB) were firstly used to identify the chemical compositions of EHS. Besides, network pharmacology, molecular docking and molecular dynamics simulation were performed for elucidating the potential compounds and targets of E. helioscopia seeds for the treatment of pulmonary fibrosis via common database (like TCMSP, Genecards, DAVID, STRING) and common software (like Sybyl, Cytoscape, Pymol and Schrödinger). RESULT The results of widely targeted metabolomics showed 231 compounds including 12 categories were identified. The highest content compositions are lipids (33.89%) followed by amino acids and derivatives (21.78%), nucleotides and derivatives (15.73%), as well as the content of functional ingredients like phenolic acids (7.33%), alkaloids (7.03%) and flavonoids (4.51%) are relatively high. Besides, the results of network pharmacology and molecular docking showed that EHS presented anti-pulmonary fibrosis medicinal value through multi-ingredients, multi-targets and multi-pathways approach. Key ingredients including 9-Hydroxy-12-oxo-15(Z)-octadecenoic acid, Nordihydrocapsiate, 1-O-Salicyl-d-glucose, 9-(Arabinosyl)hypoxanthine, Xanthosine and Galangin-7-O-glucoside. Key targets including SRC, HSP90AA1, AKT1, EGFR, JUN, EP300 and VEGFA, and key signaling pathways mainly related to AGE-RAGE, EGFR tyrosine kinase inhibitor resistance, VEGF and HIF-1 signaling pathway. Molecular dynamics simulation showed that HSP90AA1 and 9-Hydroxy-12-oxo-15(Z)-octadecenoic complex (with the highest docking score) have a stable combination effect. CONCLUSION In conclusion, this study revealed the chemical compositions of EHS and its anti-pulmonary fibrosis medicinal effect for the first time, it will provide scientific insight for the development of EHS as medicinal resource.
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Affiliation(s)
- Yanxia Liu
- School of Medicine, Linyi University, Linyi, 276000, Shandong, China
| | - Wanqing Sun
- School of Medicine, Linyi University, Linyi, 276000, Shandong, China
| | - Na Shen
- School of Medicine, Linyi University, Linyi, 276000, Shandong, China
| | - Wenhua Hao
- School of Medicine, Linyi University, Linyi, 276000, Shandong, China
| | - Huawei Xin
- School of Medicine, Linyi University, Linyi, 276000, Shandong, China
| | - Fengyuan Che
- Central Lab and Neurology Department of Linyi People's Hospital, Linyi, 276000, China.
| | - Yulei Cui
- Central Lab and Neurology Department of Linyi People's Hospital, Linyi, 276000, China; School of Medicine, Linyi University, Linyi, 276000, Shandong, China.
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Zhong XL, Sheng DL, Cheng TZ, Zhang ZW. Effect of exercise prescription teaching on exercise quality and mental health status of college students. World J Psychiatry 2023; 13:191-202. [PMID: 37303933 PMCID: PMC10251364 DOI: 10.5498/wjp.v13.i5.191] [Citation(s) in RCA: 3] [Impact Index Per Article: 1.5] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Download PDF] [Journal Information] [Submit a Manuscript] [Subscribe] [Scholar Register] [Received: 03/06/2023] [Revised: 03/21/2023] [Accepted: 04/19/2023] [Indexed: 05/19/2023] Open
Abstract
BACKGROUND The teaching mode of fitness exercise prescriptions for college students in physical education conforms to the scientific principles and rules of fitness, which can adapt to the characteristics of students' individual physiological functions and stimulate their interest in learning.
AIM To analyze the effect of prescribed exercise teaching on the sports quality and mental health of college students.
METHODS The participants of the study were 240 students in our class of 2021, of which 142 were men and 98 were women. The 240 students were randomly divided into an experimental group using the exercise prescription teaching model and a control group using the conventional teaching model. The experimental and control groups were divided into four classes of 30 students each. The teaching activities of the two teaching mode groups were strictly controlled, and the same tests were used before and after the experiment to test the subjects' exercise quality (in-cluding standing long jump, 50 m race, 800 m race, sit-ups, sit-and-reach), physical form (including height, weight, Ketorolai index), cardiopulmonary function (including heart rate, blood pressure, spirometry, 12-min running distance, maximum oxygen intake) and mental health (SCL-90, including somatization, obsessive-compulsive, interpersonal, depression, anxiety, hostility, phobia, paranoia, psychotic symptoms) to understand the effects of the exercise prescription teaching mode on students' physical and mental health status.
RESULTS There were differences in the exercise scores of standing long jump, 50 m, 800 m/1000 m running, sit-ups, and sit-and-reach in the experimental group after the experiment compared with those before the experiment, and the above indices of the experimental group were different from those of the control group after the experiment (P < 0.05). There were differences in body weight and Ketorolai index in the experimental group after the experiment compared to those before the experiment, and the indices of the experimental group were also different from those of the control group after the experiment (P < 0.05). After the experiment, there were differences in spirometry, 12-min running distance, and maximum oxygen intake in the experimental group compared to those before the experiment, and the indices of the experimental group were also different from those of the control group after the experiment (P < 0.05). After the experiment, the indicators of somatization, interpersonal sensitivity, depression, anxiety, and hostility in the experimental group were different from those in the pre-experimental group, and the indexes of the experimental group were also different from those of the control group after the experiment (P < 0.05).
CONCLUSION Exercise prescription teaching can mobilize college students' consciousness, enthusiasm, and initiative; expand personalities; enhance physical fitness and improve their mental health more than the conventional fitness exercise prescription teaching method.
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Affiliation(s)
- Xing-Long Zhong
- Police Command and Tactics Department, Zhejiang Police College, Hangzhou 310053, Zhejiang Province, China
| | - Da-Li Sheng
- Police Command and Tactics Department, Zhejiang Police College, Hangzhou 310053, Zhejiang Province, China
| | - Tong-Zhou Cheng
- Police Command and Tactics Department, Zhejiang Police College, Hangzhou 310053, Zhejiang Province, China
| | - Zhe-Wei Zhang
- Police Command and Tactics Department, Zhejiang Police College, Hangzhou 310053, Zhejiang Province, China
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Sun X, Zheng Y, Tian Y, Xu Q, Liu S, Li H, Cheng K, Yuan J, Liu H, Zhu P. Astragalus polysaccharide alleviates alcoholic-induced hepatic fibrosis by inhibiting polymerase I and transcript release factor and the TLR4/JNK/NF-κB/MyD88 pathway. JOURNAL OF ETHNOPHARMACOLOGY 2023; 314:116662. [PMID: 37207880 DOI: 10.1016/j.jep.2023.116662] [Citation(s) in RCA: 29] [Impact Index Per Article: 14.5] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Subscribe] [Scholar Register] [Received: 02/12/2023] [Revised: 05/16/2023] [Accepted: 05/17/2023] [Indexed: 05/21/2023]
Abstract
ETHNOPHARMACOLOGICAL RELEVANCE Astragali Radix (AR), the root of Astragalus membranaceus (Fisch.) Bge. or Astragalus membranaceus (Fisch.) Bge. var. mongholicus (Bge.) Hsiao, known as Huangqi in traditional Chinese medicine, has been widely used in traditional Chinese medicine prescriptions for acute and chronic liver injury. AR was the most important medicine in a Chinese traditional prescription called Huangqi Decoction (HQD), has been used to treat chronic liver diseases since the 11th century. In particular, its major active ingredient, Astragalus polysaccharide (APS), has demonstrated promising effects on inhibiting hepatic fibrosis. However, to date, the effect of APS against alcohol-induced hepatic fibrosis and its underlying molecular mechanisms remains unknown. AIMS OF THE STUDY This study aimed to explore the effect and potential molecular mechanisms of APS against alcohol-induced hepatic fibrosis by using network pharmacology and experimental validation. MATERIALS AND METHODS The potential targets and underling mechanism of AR in alcoholic liver fibrosis was first predicted using network pharmacology, followed by experimental validation using SD rat model with alcohol-induced hepatic fibrosis. Further, the predicted candidate signaling pathways and potential target polymerase I and transcript release factor (PTRF) were combined to explore the multifaceted mechanism of APS against alcohol-induced hepatic fibrosis. Finally, overexpression of PTRF was explored to reveal the role of PTRF in the mechanism of APS against alcohol-induced hepatic fibrosis. RESULT APS exerted potent anti-hepatic fibrosis effects by downregulating genes involved in the Toll-like receptor 4 (TLR4)/JNK/NF-κB/MyD88 pathway. Notably, APS treatment ameliorated the hepatic damage by inhibiting the overexpression of PTRF and decreasing the co-localisation of TLR4/PTRF. Overexpression of PTRF induced reversal of the protective effects of APS on alcohol-induced hepatic fibrosis. CONCLUSION This study indicated that APS may alleviate alcohol-induced hepatic fibrosis by inhibiting the activation of PTRF/TLR4/JNK/NF-κB/MyD88 pathway, which provides a scientific elucidation for the mechanisms of APS on the anti-hepatic fibrosis activity and presents a promising therapeutic approach for treating hepatic fibrosis.
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Affiliation(s)
- Xu Sun
- Department of Integrated Chinese and Western Medicine, Henan Breast Cancer Centre, Affiliated Cancer Hospital of Zhengzhou University and Henan Cancer Hospital, Zhengzhou, 450008, People's Republic of China
| | - Yongqiu Zheng
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China.
| | - Yaqing Tian
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China
| | - Qixiang Xu
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China
| | - Shuochuan Liu
- Department of Integrated Chinese and Western Medicine, Henan Breast Cancer Centre, Affiliated Cancer Hospital of Zhengzhou University and Henan Cancer Hospital, Zhengzhou, 450008, People's Republic of China
| | - Huahua Li
- Department of Integrated Chinese and Western Medicine, Henan Breast Cancer Centre, Affiliated Cancer Hospital of Zhengzhou University and Henan Cancer Hospital, Zhengzhou, 450008, People's Republic of China
| | - Kunming Cheng
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China
| | - Jianan Yuan
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China
| | - Huaimin Liu
- Department of Integrated Chinese and Western Medicine, Henan Breast Cancer Centre, Affiliated Cancer Hospital of Zhengzhou University and Henan Cancer Hospital, Zhengzhou, 450008, People's Republic of China.
| | - Peng Zhu
- Department of Traditional Chinese Medicine, School of Pharmacy, Wannan Medical College, Wuhu, 241002, People's Republic of China.
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Wei Y, Qi M, Liu C, Li L. Astragalus polysaccharide attenuates bleomycin-induced pulmonary fibrosis by inhibiting TLR4/ NF-κB signaling pathway and regulating gut microbiota. Eur J Pharmacol 2023; 944:175594. [PMID: 36804541 DOI: 10.1016/j.ejphar.2023.175594] [Citation(s) in RCA: 30] [Impact Index Per Article: 15.0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 11/25/2022] [Revised: 02/05/2023] [Accepted: 02/15/2023] [Indexed: 02/19/2023]
Abstract
PURPOSE Astragalus polysaccharide (APS) is a naturally-occurring compound derived from Astragalus membranaceus with anti-inflammatory and antioxidant properties. However, its beneficial effects and mechanisms on pulmonary fibrosis are unknown. Gut microbiota impact lung diseases via the gut-lung axis. Herein, we investigated APS progression to intervene in pulmonary fibrosis via the toll-like receptor 4(TLR4)/nuclear factor-kappa B(NF-κB) signaling pathway and gut microbiota homeostasis regulation. METHODS We used bleomycin (BLM) to construct an idiopathic pulmonary fibrosis (IPF) mouse model and assessed the pathology with Masson, hematoxylin-eosin (HE), and Sirius red staining. Enzyme-linked immunosorbent assay (ELISA) kits were employed to evaluate the inflammatory cytokine levels. Western blot evaluated TLR4/NF-κB signaling pathway expression. TUNEL staining to detect apoptosis. Mice feces samples were gathered for 16S rRNA gene sequencing. RESULTS Our findings revealed that APS ameliorated the extent of damage and collagen deposition in lung tissues, reduced inflammatory cytokines TNF-α, IL-6, and IL-1β levels, and decreased apoptosis. APS might attenuate the inflammatory response through TLR4/NF-κB signaling pathway inhibition. Meanwhile, the IPF mice model exhibited dysregulation of gut microbiota, and these changes were restored after APS intervention. APS may increase the proportion of probiotics, decrease that of harmful bacteria, and balance the gut microbiota via regulating metabolic pathways. CONCLUSION APS ameliorated lung tissue injury in the IPF mice model, inhibited TLR4/NF-κB signaling pathway, suppressed inflammatory cytokines activation, and reduced apoptosis. Moreover, APS regulated the metabolism of gut microbiota besides beneficial bacteria content elevation.
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Affiliation(s)
- Yi Wei
- Department of Traditional Chinese Medicine, Shandong University of Traditional Chinese Medicine, Jinan, 250355, China
| | - Ming Qi
- Department of Primary Healthcare, Qingdao Hospital of Traditional Chinese Medicine, Qingdao, 266014, China
| | - Chao Liu
- Department of Medical Imaging, Qingdao Hospital of Traditional Chinese Medicine, Qingdao, 266014, China.
| | - Lujia Li
- Department of Health Care, People's Liberation Army Navy 971 Hospital, Qingdao, 266071, China.
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Zhu Z, Chen L, Li K. Effect of nursing interventions based on the Kano model on symptom relief and parental psychological behavior in children with febrile seizures. Front Psychol 2023; 13:1067727. [PMID: 36743600 PMCID: PMC9889856 DOI: 10.3389/fpsyg.2022.1067727] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Figures] [Journal Information] [Subscribe] [Scholar Register] [Received: 10/12/2022] [Accepted: 11/28/2022] [Indexed: 01/19/2023] Open
Abstract
Purpose To analyze the effect of nursing interventions based on the Kano model on symptom relief and parental psychological behavior in children with febrile seizures (FS). Methods A total of 104 children with FS and their corresponding families admitted to our hospital from January 2021 to April 2022 as the research object. All children were divided into 2 groups according to their nursing regimen during treatment. Children who received general nursing interventions were enrolled in the general group (n = 52) and children who received nursing interventions based on the Kano model were enrolled in the Kano group (n = 52). In this study, an investigation was first conducted to analyze the attributes of the caring care service needs of the families of children with FS. Then, we compared 4 aspects of symptom relief during the hospital stay of the 2 groups of children, including FS seizure frequency, time to cessation of convulsions, time to recovery of consciousness and time to fever reduction. The parent symptom questionnaire (PSQ) was used to assess the psychological behavior of the two groups of children during the hospital stay. The Chinese perceived stress scale (CPSS) and the symptom checklist 90 (SCL-90) were used to assess the psychological behavior of the two groups of their families during the children's hospitalization. Finally, a questionnaire was administered on the satisfaction of this nursing intervention. Results In terms of symptom relief, the children in the Kano group had less frequent of FS seizure than the general group, and the time to cessation of convulsions, time to recovery of consciousness and time to fever reduction were all earlier than in the genera group (p < 0.05). In terms of children's psychological behavior, the impulsivity-hyperactivity, anxiety, hyperactivity index and learning problems scores in the PSQ of the children in the Kano group were lower than those in the general group after the intervention (p < 0.05). In terms of family psychological behavior, the psychological behavioral problems of the families of the children in both groups improved after the intervention, and the CPSS scores of tension and dis-control, as well as the total SCL-90 score of the families of the children in the Kano group were lower than those of the general group (p < 0.05). In terms of family satisfaction, the Kano group was significantly better than the general group (p < 0.05). Conclusion The implementation of the nursing interventions based on the Kano model for children with FS was successful in dramatically reducing the clinical signs and symptoms of the children and meeting the psychological and behavioral needs of the children and their families.
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Affiliation(s)
- Zaiyun Zhu
- Department of Pediatrics, The Fourth Hospital of Changsha City, Changsha, China
| | - Liping Chen
- Disinfection Supply Center, The Fourth Hospital of Changsha City, Changsha, China
| | - Kai Li
- Department of Rehabilitation Pain, The Third Hospital of Changsha City, Changsha, China,*Correspondence: Kai Li,
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Natural polysaccharides as potential anti-fibrotic agents: A review of their progress. Life Sci 2022; 308:120953. [PMID: 36103957 DOI: 10.1016/j.lfs.2022.120953] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Key Words] [Track Full Text] [Journal Information] [Subscribe] [Scholar Register] [Received: 07/20/2022] [Revised: 09/07/2022] [Accepted: 09/09/2022] [Indexed: 11/24/2022]
Abstract
Fibrosis, as a common disease which could be found in nearly all organs, is normally initiated by organic injury and eventually ended in cellular dysfunction and organ failure. Currently, effective and safe therapeutic strategies targeting fibrogenesis still in highly demand. Natural polysaccharides derived from natural resources possess promising anti-fibrosis potential, with no deleterious side effects. Based on the etiology and pathogenesis of fibrosis, this review summarizes the intervention effects and mechanisms of natural polysaccharides in the prevention and treatment of fibrosis. Natural polysaccharides are able to regulate each phase of the fibrogenic response, including primary injury to organs, activation of effector cells, the elaboration of extracellular matrix (ECM) and dynamic deposition. In addition, polysaccharides significantly reduce fibrosis levels in multiple organs including heart, lung, liver and kidney. The investigation of the pathogenesis of fibrosis indicates that mechanisms including the inhibition of TGF-β/Smad, NF-κB, HMGB1/TLR4, cAMP/PKA signaling pathways, MMPs/TIMPs system as well as microRNAs are promising therapeutic targets. Natural polysaccharides can target these mediators or pathways to alleviate fibrosis. The information reviewed here offer new insights into the understanding the protective role of natural polysaccharides against fibrosis, help design further experimental studies related to polysaccharides and fibrotic responses, and shed light on a potential treatment for fibrosis.
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Molecular Mechanisms of Gynostemma pentaphyllum in Prevention and Treatment of Non-Small-Cell Lung Cancer. EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE 2022; 2022:9938936. [PMID: 36110188 PMCID: PMC9470321 DOI: 10.1155/2022/9938936] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Track Full Text] [Download PDF] [Figures] [Subscribe] [Scholar Register] [Received: 07/26/2022] [Accepted: 08/16/2022] [Indexed: 11/23/2022]
Abstract
Objective Lung cancer represents the leading cause of cancer death on a global scale. Gynostemma pentaphyllum (G. pentaphyllum), a traditional medicinal material with a high medicinal and health value, has recently been reported for its anticancer activity. However, the pharmacological mechanism of G. pentaphyllum in non-small-cell lung cancer (NSCLC) remains to be elucidated. Methods The active ingredients of G. pentaphyllum were obtained from the TCMSP database and known therapeutic targets of NSCLC from the GeneCards and OMIM databases. Disease-drug common targets are subjected to protein-protein interaction (PPI), GO enrichment analysis, and KEGG pathway enrichment analysis. A molecular docking strategy was performed to verify the interaction between molecules. Results We found a total of 24 compounds of G. pentaphyllum fulfilling OB ≥ 30% concomitant with DL ≥ 0.18 and corresponding 81 target genes in the TCMSP database, with 5062 NSCLC-related genes collected in the GeneCards and OMIM databases. The network consisting of the disease-target compound was obtained, including 8 active ingredients and 69 common targets. The PPI network with 65 nodes and 645 edges was visualized. After functional enrichment analysis, it was revealed that the therapeutic effects of G. pentaphyllum on NSCLC were achieved through response to ketone, gland development, and cellular response to xenobiotic stimulus. After molecular docking analysis, it was revealed that the two active ingredients of G. pentaphyllum, quercetin and rhamnazin, bound well and stably to their targets (MYC, ESR1, and HIF1A). Conclusion Our study, based on network pharmacology, identifies active ingredients, targets, and pathways model mechanism of G. pentaphyllum when it is used to treat NSCLC.
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Mechanistic Investigation of Curcuma Protection against Oral Submucous Fibrosis. EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE 2022; 2022:3891598. [PMID: 35982996 PMCID: PMC9381205 DOI: 10.1155/2022/3891598] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Abstract] [Track Full Text] [Download PDF] [Figures] [Subscribe] [Scholar Register] [Received: 07/11/2022] [Revised: 07/18/2022] [Accepted: 07/22/2022] [Indexed: 11/23/2022]
Abstract
Objective Oral submucous fibrosis (OSMF) is a chronic, fibrotic disease that affects the oral cavity, showing a high rate of malignant transformation. Curcuma exerts therapeutic potentials in many diseases including OSMF. However, the potential targets and pathways to explain the therapeutic effects of curcuma on OSMF are outside the scope of present knowledge. Herein we intend to reveal the predictive targets and potential pathways of curcuma against OSMF by a network pharmacology-based approach followed by molecular docking technology. Methods We searched the SymMap, GeneCards, and OMIM database to obtain curcuma and OSMF common targets. The protein-protein interaction (PPI) of curcuma and OSMF common targets were then analyzed, followed by functional enrichment analysis. The best binding mode of curcuma and target proteins was analyzed by molecular docking technology. Results We collected 290 putative targets of curcuma molecules and 600 known therapeutic targets of OSMF, with 64 curcuma and OSMF common targets sorted out. In the PPI network, there were 63 nodes with 922 edges. The node indicates protein and the line indicates PPI relation. The most enriched GO term in the BP level is “gland development”, followed by “cellular response to chemical stress”, and then “response to oxygen levels”, while the most enriched GO term in CC and MF is “membrane raft” and “cytokine receptor binding”, respectively. We also found 131 KEGG pathways significantly enriched by curcuma and OSMF common targets. The binding energy of curcuma to ALB, TNF, TP53, IL6, and VEGFA was −9.5 kcal/mol, −3.9 kcal/mol, −3.5 kcal/mol, −3.6 kcal/mol, and −8.9 kcal/mol, respectively, which suggested ALB and VEGFA were regarded as main targets involving in the potential mechanism of curcuma against OSMF. Conclusion The present study illustrated that the therapeutic effects of curcuma on OSMF were achieved by targeting ALB and VEGFA, which giving reference to further drug design and development for OSMF.
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Mills H, Acquah R, Tang N, Cheung L, Klenk S, Glassen R, Pirson M, Albert A, Hoang DT, Van TN. Commentary: Computational Analysis for ERAS and Other Surgical Processes: Commentary From Clinical Perspective. Front Surg 2022; 9:946963. [PMID: 35903264 PMCID: PMC9316441 DOI: 10.3389/fsurg.2022.946963] [Citation(s) in RCA: 0] [Impact Index Per Article: 0] [Reference Citation Analysis] [Key Words] [Track Full Text] [Download PDF] [Journal Information] [Subscribe] [Scholar Register] [Received: 05/18/2022] [Accepted: 05/25/2022] [Indexed: 11/24/2022] Open
Affiliation(s)
- Hilla Mills
- Department of Medical Science, University for Development, Accra, Ghana
| | - Ronald Acquah
- Department of Medical Science, University for Development, Accra, Ghana
| | - Nova Tang
- RD Lab, The Hospital Institute for Hebal Research, Toluca, Mexico
| | - Luke Cheung
- RD Lab, The Hospital Institute for Hebal Research, Toluca, Mexico
| | - Susanne Klenk
- Research Institution of Clinical Biomedicine, Hospital University Medical Centre, Ulm, Germany
| | - Ronald Glassen
- Research Institution of Clinical Biomedicine, Hospital University Medical Centre, Ulm, Germany
| | - Magali Pirson
- Industrial Research Group, International College of Science and Technology, Brussels, Belgium
| | - Alain Albert
- Industrial Research Group, International College of Science and Technology, Brussels, Belgium
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