Molecular insights of protein contours recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors

Abstract

In Retroviruses HIV-1 and HTLV-1 are most dangerous pathogens, which cause much damage to the Homo sapiens. Both viruses are having protease enzyme which common for its replication mechanism besides its structural unique in morphology. HIV PR drugs failed towards HTLV-1 infections and insist forcefully for requirement of new lead compounds against HTLV-1 PR. Therefore we are trying to understand the binding level interactions through charge environment present in both ligand and protein active site. Domino effect illustrates those libraries of Purvalanol-A, are attuned to fill allosteric binding site of HTLV-1 PR through molecular recognition and shows proper binding of ligand Pharmacophoric features in receptor contours. Our results provide a platform for the progress of more effective compounds, which are better in Free energy calculation, molecular docking, ADME and molecular dynamics studies. Hence this research provided novel chemical scaffolds for HTLV-1 drug discovery.