In Silico Studies of Piperazinyl-4-Nitroimidazole Derivatives in the Non-Nucleoside Inhibitory Binding Pocket of Human Immunodeficiency Virus-1-Reverse Transcriptase Enzyme

Abstract

Human immunodeficiency virus-1 (HIV-1) reverse transcriptase enzyme catalyzes the conversion of viral RNA to DNA. This viral DNA infects a healthy host body, it leads to the production of viral DNA in higher concentrations and leads to a disease called acquired immunodeficiency syndrome; which is a very fatal disease and leads to the development of several other diseases. Therefore, the development of effective inhibitors is required to execute the therapeutic effects against this disease. In this context, in the present study, the docking studies of compounds showing HIV-1 inhibition were performed in the non-nucleoside reverse transcriptase inhibitory binding pocket of the enzyme HIV-1 reverse transcriptase (protein data bank [PDB] ID-1RT2), using AutoDock 4.2.6 and to identify the important pharmacophoric features required for the development of effective non-nucleoside reverse transcriptase inhibitors, pharmacophore analysis was performed. The findings of this study can be used as a valuable tool for identifying and developing potent and effective inhibitors.