The human immunodeficiency virus (HIV) is the etiologic agent of AIDS. L-735,524:P is a clinical trial candidate designed to inhibit HIV protease enzyme. The objective of the study is to predict the mechanism of L-735,524:P in HIV protease inhibition by molecular docking. Piperazine ring of L-735,524:P elicit hydrogen bonding with Asp B25. Here protonated nitrogen of piperazine acts as hydrogen bond donor and form hydrogen bond with both acceptor atom of AspB25. Furthermore 2 hydroxyl group of inden ring exhibit hydrogen bonding with ArgA8. L-735,524:P align horizontally in the receptor cage where we have observed some stereochemical aspects like presence of various chiral centers. These chiral centers may facilitate inhibition of HIV protease. The present docking analysis conclude that compound L-735,524:P inhibit HIV protease enzyme by interacts with HIV protease by hydrogen bonding, hydrophobic and polar interactions
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