Abstract

IN SILICO MOLECULAR DOCKING STUDIES ON THE NOVEL SUBSTITUTED BENZENE SULFONAMIDO-NHYDROXYBENZAMIDE DERIVATIVES AGAINST HIV REVERSE TRANSCRIPTASE

N. Habeela Jainab*, Dhanya T., S. N. Sriharsha, Manish Prasad S. and Sheshagiri R. Dixit

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Abstract

Human Immunodeficiency Virus (HIV) remains one of the most serious global health threats. HIV causes a progressive failure of immune system which can lead to AIDS and other chemotherapy of AIDS patients. According to the Joint United Nations Programme on HIV/AIDS (UNAIDS), there were approximately 38.4 million people across the globe with HIV in 2021. HIV type 1 reverse transcriptase is one of the most attractive targets in the chemotherapy of AIDS patients. Sulfonamides constitute an important class of drugs possessing antibacterial, diuretic, hypoglycemic, anticancer, anti-viral activity etc. Molecular docking has become an integral part of CADD and is used to position the computer-generated 3D structure of small ligands into a receptor structure. In this study we have designed and docked aryl sufonamide derivatives against Non-nucleoside reverse transcriptase enzyme to evaluate their anti HIV activity. Molecular modeling was carried out using Sybyl-X, version 2.1, running on Intel CoreTM i3-2130 CPU at 3.40GHz processor using Windows 7 professional workstation. The Surflex-Dock algorithm of Sybyl-X 2.1 was used. Sulfonamide derivatives with the electron donating group on the benzene ring were found to have good docking score value compared to the derivatives with the electron withdrawing group on the benzene ring. Benzene ring substituted with two electron withdrawing substituent groups were also found to have less docking score value. Our study indicates that aryl sulfonamide derivative have potential anti HIV activity against reverse transcriptase enzyme. Some of the derivative was found to have good docking score value and binding affinity compared to standard drug. Derivatives with the good docking score value will be synthesized in future.

Keywords: Aryl Sulfonamide derivatives, NNRTIs, HIV, molecular docking, Glide score.