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©The Author(s) 2023. Published by Baishideng Publishing Group Inc. All rights reserved.
World J Pharmacol. Jun 16, 2023; 12(3): 25-34
Published online Jun 16, 2023. doi: 10.5497/wjp.v12.i3.25
Published online Jun 16, 2023. doi: 10.5497/wjp.v12.i3.25
In silico insight into Amurensinine - an N-Methyl-D-Aspartate receptor antagonist
Cinthia Façanha Wendel, Queren Hapuque Oliveira Alencar, Rafaela Viana Vieira, Kádima Nayara Teixeira, Campus Toledo, Universidade Federal do Paraná, Toledo 85.919-899, Paraná, Brazil
Cinthia Façanha Wendel, Kádima Nayara Teixeira, Programa Multicêntrico de Pós-graduação em Bioquímica e Biologia Molecular - Setor Palotina, Universidade Federal do Paraná, Palotina 85.950-000, Paraná, Brazil
Author contributions: Façanha Wendel C performed the experiments and analyzed the results; Hapuque Oliveira Alencar Q and Viana Vieira R wrote the manuscript; Teixeira KN interpreted the data, performed the critical analysis of the results and coordinated the study; All authors approved the final version of the manuscript.
Institutional review board statement: The study was conducted in silico and involved neither humans nor animals, so it was not necessary Institutional review board statement.
Conflict-of-interest statement: All the authors report no relevant conflicts of interest for this article.
Data sharing statement: The study was conducted only in a computational environment and the data and three-dimensional structures used are available in public online databases.
Open-Access: This article is an open-access article that was selected by an in-house editor and fully peer-reviewed by external reviewers. It is distributed in accordance with the Creative Commons Attribution NonCommercial (CC BY-NC 4.0) license, which permits others to distribute, remix, adapt, build upon this work non-commercially, and license their derivative works on different terms, provided the original work is properly cited and the use is non-commercial. See: https://creativecommons.org/Licenses/by-nc/4.0/
Corresponding author: Kádima Nayara Teixeira, PhD, Professor, Campus Toledo, Univer-sidade Federal do Paraná, Max Planck 3796, Toledo 85.919-899, Paraná, Brazil.kadimateixeira@ufpr.br
Received: March 1, 2023
Peer-review started: March 1, 2023
First decision: April 13, 2023
Revised: May 5, 2023
Accepted: May 31, 2023
Article in press: May 31, 2023
Published online: June 16, 2023
Peer-review started: March 1, 2023
First decision: April 13, 2023
Revised: May 5, 2023
Accepted: May 31, 2023
Article in press: May 31, 2023
Published online: June 16, 2023
Core Tip
Core Tip: Amurensinine binds to a region of the amino terminal domain on the N-methyl-D-Aspartate receptor and the interaction is stabilized mainly by covalent bonds, which confer an affinity energy of significant value to the receptor/Ligand complex. The interaction between Amurensinine and the receptor, which is involved in neurological diseases, suggests that this isopavine may interfere with its function, so it may have therapeutic potential in this area.