Title: Docking analysis of gallic acid derivatives as HIV-1 protease inhibitors

Authors: Anjali Singh; Tapan Kumar Pal

Addresses: Department of Biotechnology, Bengal Institute of Technology, Hadia 700150, West Bengal, India ' Department of Biotechnology, Bengal Institute of Technology, Hadia 700150, West Bengal, India

Abstract: HIV-1 Protease (HIV-1 PR) enzymes are essential for accurate assembly and maturation of infectious HIV retroviruses. The significant role of HIV-1 protease in viral replication has made it a potential drug target. In the recent past, phytochemical Gallic Acid (GA) derivatives have been screened for protease inhibitor activity. The present work aims to design and evaluate potential GA-based HIV-1 PR phytoinhibitors by docking approach. The ligands were prepared by ChemDraw and docking was performed in HEX software. In this present study, one of the GA analogues (GA4) emerged as a potent drug candidate for HIV-1 PR inhibition, and docking results showed it to be comparable with anti-HIV drugs, darunavir and amprenavir. The GA4 derivative provided a lead for designing more effective HIV-1 PR inhibitors.

Keywords: gallic acid derivatives; amprenavir; darunavir; docking analysis; HIV-1 protease inhibitors; HIV retroviruses; bioinformatics; viral replication; drug targets; phytoinhibitors; anti-HIV drugs.

DOI: 10.1504/IJBRA.2015.073239

International Journal of Bioinformatics Research and Applications, 2015 Vol.11 No.6, pp.540 - 546

Received: 07 Mar 2015
Accepted: 02 Aug 2015
Published online: 29 Nov 2015 *

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