Title
Molecular docking analysis of α2-containing GABAA receptors with benzimidazoles derivatives
Authors
Abdellatif Bouayyadi1*, Aissam El Aliani1, Yassine Kasmi1, Ahmed Moussaif1, Najia El Abbadi1, Abdelhalim Mesfioui2, El Mokhtar Essassi3, Mohammed El Mzibri1
Affiliation
1Division of Life Sciences, National Centre for Energy, Nuclear Sciences and Techniques (CNESTEN), Morocco; 2Laboratory of Genetic, Endocrinology and Biotechnology–Faculty of Sciences, Ibn Tofaïl University, Morocco; 3Moroccan Foundation for Advanced Sciences, Innovation and Research. Morocco
BOUAYYADI Abdellatif – Phone: +212679889665; E-mail address: abdellatif_bouayyadi@yahoo.fr *Corresponding authors
Article Type
Research Article
Date
Received July 4, 2020; Revised July 8, 2020; Accepted July 10, 2020; Published August 31, 2020
Abstract
It is of interest to study the binding capacity of "3-[2-(2-Amino-1H-benzo[d]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one" (OXB2) with the active site of gamma-aminobutyric acid (GABA) located in the GABA type A receptor (GABAAR) in comparison with different GABAA subtypes. Optimal binding features were observed with the α2β2γ2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (α3β2γ2 and α1β2γ2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (α2- and/or α3- containing receptors) linked molecules than with the subtype associated with sedation (α1-containing receptors). It is further noted that molecular dynamics simulation data of the complex (OXB2-GABAAR) shows adequate structural stability in aqueous environment. Moreover, relevant ADMET data is found adequate for further consideration.
Keywords
Benzemidazole, GABAA, GABAA receptor, anxiety, docking
Citation
Bouayyadi et al. Bioinformation 16(8): 611-619 (2020)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
