Title: Molecular docking of an antianxiety drug molecule "3-[2-(1H-Benzimidazol-2-ylsulfan-yl) eth-yl]-1,3-oxazolidin-2-one"

Authors: Abdellatif Bouayyadi; Aissam El Aliani; Yassine Kasmi; Ahmed Moussaif; Abdelhalim Mesfioui; El Mokhtar Essassi; Mohammed El Mzibri

Addresses: Division of Life Sciences, National Center for Energy Sciences and Nuclear Techniques, 10000 – Rabat, Morocco ' Division of Life Sciences, National Center for Energy Sciences and Nuclear Techniques, 10000 – Rabat, Morocco ' Division of Life Sciences, National Center for Energy Sciences and Nuclear Techniques, 10000 – Rabat, Morocco ' Division of Life Sciences, National Center for Energy Sciences and Nuclear Techniques, 10000 – Rabat, Morocco ' Biology and Health Laboratory, Faculty of Sciences, Ibn Tofail University, 14000 – Kenitra, Morocco ' Heterocyclic Organic Chemistry Laboratory Pharmacochemistry Competence Center, Mohammed V-Agdal University Faculty of Sciences, 10001 – Rabat, Morocco ' Division of Life Sciences, National Center for Energy Sciences and Nuclear Techniques, 10000 – Rabat, Morocco

Abstract: "3-[2- (1H-Benzimidazol-2-ylsulfan-yl) eth-yl]-1,3-oxazolidin2-one" (OXB1), was synthesised, characterised and evaluated, in silico, its binding capacity to the active site of gamma-aminobutyric acid (GABA) located in the GABA type A receptor (GABAAR). The results obtained showed a similar affinity to the 3 main isoforms of the GABAAR subtypes: α₂β₂γ₂, α₃β₂γ₂ and α₅β₂γ₂ with respectively 7.3, 7.0 and 7.2. Molecular dynamic explorations showed a high stability of the complex (OXB1-GABAAR). Moreover, the evaluation of the ADMET profile of OXB1 clearly showed that this chemical exhibits good pharmacokinetic and pharmacodynamic properties and is able to cross the blood brain barrier to reach the potential targets in the brain, suggesting that this molecule could be an effective and potential anxiolytic agent that could be used for in vivo explorations to strengthen the therapeutic arsenal against anxiety with more efficacy and less side effects.

Keywords: benzimidazole; GABA; gamma-aminobutyric acid; GABA_Areceptor; GABA agonist; anxiety.

DOI: 10.1504/IJCBDD.2022.124757

International Journal of Computational Biology and Drug Design, 2022 Vol.15 No.1, pp.30 - 42

Received: 19 Feb 2021
Accepted: 06 Jan 2022
Published online: 08 Aug 2022 *

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