20–21 Jan 2022
Birla Institute of Technology
Asia/Kolkata timezone

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

Not scheduled
10m
Birla Institute of Technology

Birla Institute of Technology

Mesra, Ranchi 835 215, Jharkhand, India
Poster Presentation Pharmaceutical Chemistry Poster Presentations

Speaker

Ms Nisha Singh (Birla Institute of Technology, Mesra)

Description

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.

Primary author

Ms Nisha Singh (Birla Institute of Technology, Mesra)

Presentation materials