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In search of HIV entry inhibitors using molecular docking, ADME and toxicity studies of some Thiazolidinone-Pyrazine derivatives against CXCR4 co-receptor.

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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… Click to show full 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.

Keywords: hiv; entry; entry inhibitors; toxicity; pyrazine derivatives; thiazolidinone pyrazine

Journal Title: Current HIV research
Year Published: 2022

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