Inhibitory role of selective phytochemicals against HIV-2 protease: a study of molecular docking, ADMET and DFT computations
by Sobia Nazir Chaudry; Waqar Hussain; Nouman Rasool
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 13, No. 4, 2020

Abstract: HIV/AIDS caused by human immune deficiency virus (HIV), has become a significant problem for human lives. Plant extracted compounds are worthy because of their anti-viral, anti-fungal, anti-bacterial potential. This research aimed at in silico drug discovery against HIV-2 protease. A total of 2750 phytochemicals from various medicinal important plants were selected for the current study. The ADMET, molecular docking, DFT approaches were used to determine potential inhibitory characteristics of these phytochemicals. The ADMET analysis and molecular docking approaches resulted in selection of twenty phytochemicals Oxyresveratrol, Paprarine, Osajin, Eryvarin R, 12S-hydroxyandrographolide, 5, 7, 3´, 4´-tetrahydroxyflavone, Hydroxymunduserone, Diprenyleriodictyol, Caffeic Acid, ApigeninB, 3-methoxy-4-hydroxyienzoic acid, Estafin, Feruloyltyramine, SigmoidinB, (+)-medioresinol, Tanaparthe, Xylan, Epoxy, Paprafumine, EryvarinQ which proved to be potential inhibitor against HIV-2 protease and can be opted for additional in vivo and in vivo studies to gain access to their inhibitory effects against HIV-2 protease. Above mentioned 20 phytochemicals showed binding affinity ≥8.5 kcal/mol showed effective inhibition against HIV-2. Furthermore, DFT approach revealed high reactivity for these 20 phytochemicals in binding cavity of HIV-2 protease based on E_LUMO, E_HOMOand band energy gap. These 20 phytochemicals are novel potential inhibitors against HIV-2 protease promising clinical applications. For commercial-scale applications of theses mentioned phytochemicals their efficacy, safety, reactivity, can be checked by in vitro and in vivo analysis as a potential inhibitor against HIV-2 protease in humans. The development of reported phytochemicals as potential drugs for HIV-2 protease would be therapeutically and economically feasible. This study motivates researchers to find out potential inhibitors (extracted from plants) for HIV-2 protease for better treatment of HIV/AIDS.

Online publication date: Fri, 06-Nov-2020

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