Molecular docking analysis of ?2-containing GABAA receptors with benzimidazoles derivatives.

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 ?2?2?2 isoform (-8 kcal/mol). This is similar (-7.3 and -7.2 kcal/mol, respectively) for subtypes (?3?2?2 and ?1?2?2). This implies that OXB2 binds preferentially to subtypes associated with anxiety (?2- and/or ?3-containing receptors) linked molecules than with the subtype associated with sedation (?1-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.

SUBMITTER: Bouayyadi A 

PROVIDER: S-EPMC7649024 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature