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Abstract:
Heterocyclic compounds containing the five-membered oxadiazole nucleus have a diversity of useful biological effects, substituted 1,3,5-oxadiazole moieties possess interesting activities such as analgesic, antimicrobial, antitubercular, anticonvulsant and anti-hepatitis B viral activities. The main objective is to report the study of a series of substituted 1,3,5-oxadiazole derivatives that are subjected for their molecular docking in the non-nucleoside inhibitory binding pocket (Non-Nucleoside reverse transcriptase Inhibitors Binding Pocket) of HIV-1 RT. The methodology consists of 10 compounds ( sn1-sn10) which, based on the pharmacophoric group requirements of the NNRTIs, have been designed and drawn using Chem Draw and docked against non-nucleoside inhibitory binding pocket (NNIBP) of HIV-1 RT (PDB ID:1RT2) receptor using Auto-dock Vina software. Binding mode results showed that among ten designed 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 GLY-190 and VAL-276 amino acids of the NNIBP of 1RT2. The present study finds that compound sn1 can be used as a lead for preparing further synthetic derivatives that can be used for biological evaluation in the NNIBP of HIV-1- RT.
Keywords: 1,3,5-oxadiazole, 1RT2, NNIBP, NNRTIs, Molecular docking, HIV