This article is an open-access article which was selected by an in-house editor and fully peer-reviewed by external reviewers. It is distributed in accordance with the Creative Commons Attribution Non Commercial (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: http://creativecommons.org/licenses/by-nc/4.0/
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.firstname.lastname@example.org
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
Isopavines are alkaloids derived from plants of the genus Papaver that have biological activity for the treatment of neurological disorders. Amurensinine is a little-studied isopavine whose activity in relation to neurological disorders has not been studied. Research on this isopavine may contribute new information about its action.
The research motivation was the scarce literature on the subject. There are few studies in health care using isopavines; similarly, studies on Amurensinine are quite scarce. Therefore, we studied Amurensinine in silico to verify its preliminary therapeutic potential.
To study, in silico, the interaction between Amurensinine and the N-methyl-D-Aspartate (NMDA) receptor, which is involved in the onset of neurological disorders.
In this study we used molecular docking, a standardized bioinformatics methodology for analyzing chemical interactions between receptors and ligands.
The research results indicated that Amurensinine can interact with the NMDA receptor with high affinity, and that its protonation state does not significantly interfere with this affinity.
The results of the research were satisfactory, as Amurensinine was able to bind to the tNMDA receptor. The occurrence of interaction indicates that this isopavine may interfere with the activity of the receptor. Since it binds with similar affinity and to the same subunit as the antagonist Ifenprodil, it may act as an inhibitor of the receptor. However, in vitro and in vivo studies are needed to affirm this.
The research perspective is to conduct further in silico analyses with Amurensinine and other receptors involved in the onset of neurological diseases to further evaluate the potential of this isopavine for health care.