title: Docking analysis of gallic acid derivatives as HIV-1 protease inhibitors.
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.
authors.affiliation: 1 Department of Biotechnology, Bengal Institute of Technology, Hadia 700150, West Bengal, India.
authors.forename: Anjali
authors.initials: A
authors.lastname: Singh
authors.affiliation: 2 Department of Biotechnology, Bengal Institute of Technology, Hadia 700150, West Bengal, India.
authors.forename: Tapan Kumar
authors.initials: TK
authors.lastname: Pal
keywords: HIV retroviruses; HIV-1 protease inhibitors; amprenavir; anti-HIV drugs; bioinformatics; darunavir; docking analysis; drug targets; gallic acid derivatives; phytoinhibitors; viral replication