#98 In-silico studies of some novel 1,3,4-oxadizole derivatives against the NNIBP of HIV-1RT

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Singh, N. . #98 In-Silico Studies of Some Novel 1,3,4-Oxadizole Derivatives Against the NNIBP of HIV-1RT. J Pharm Chem 2022, 8.

Abstract

Heterocyclic compounds containing the five-membered oxadiazole nucleus have a diversity of beneficial biological effects, substituted 1,3,4-oxadiazole moieties possess exciting activities such as analgesic, antimicrobial, antitubercular, anticonvulsant, and anti-hepatitis B viral activities. The main objective of this work is to report the study of a series of substituted 1,3,5-oxadiazole derivatives for their molecular docking in the non-nucleoside inhibitory binding pocket (NNIBP) of HIV-1 RT (PDB ID: 1RT2). Here the methodology consists of 10 compounds (sn1-sn10) which, based on the pharmacophoric group requirements of the NNRTIs, have been designed and drawn using ChemDraw and docked against non-nucleoside inhibitory binding pocket (NNIBP) of HIV-1 RT (PDB ID:1RT2) receptor using AutoDock Vina software. Binding mode results showed that among ten designed compounds,compound-sn1, N-phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide gave the highest docking score of -10.3 Kcal/mole when compared to the standard Nevirapine. It also exhibited hydrogen bond interactions with TYR-318 and VAL-106 amino acids of the NNIBP of 1RT2. The present study's finding concludes that compound sn1 can be used as a lead for preparing further synthetic derivatives, which can also be used for docking studies in the NNIBP of HIV-1- RT.

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