In Search of HIV Entry Inhibitors Using Molecular Docking, ADME, and Toxicity Studies of Some Thiazolidinone-Pyrazine Derivatives Against CXCR4 Co-receptor

Abstract

Background: Entry inhibitors prevent binding of human immunodeficiency virus protein to the chemokine receptor CXCR4 and are used along with conventional anti-HIV therapy. They aid in restoring immunity and can prevent the development of HIV-TB co-infection Aim: In the present study various thiazolidinone-pyrazine derivatives earlier studied for NNRT inhibition activity were gauged for their entry inhibitor potential. Objective: Objective of the study is to perform molecular docking, ADME, toxicity studies of some Thiazolidinone-Pyrazine Derivatives as entry inhibitors targeting CXCR4 co-receptors. Methods: In-silico docking studies were performed using AutoDock Vina software and compounds were further studied for ADME and toxicity using SwissADME and pkCSM software respectively. Results: Taking into consideration the docking results, pharmacokinetic behaviour and toxicity profile four molecules (compound 1, 9, 11 and 16) have shown potential as entry inhibitors. Conclusion: These compounds have shown potential as both NNRTI and entry inhibitors and hence can be used in management of immune compromised diseases like TB-HIV coinfection.