Docking strategies in drug design and it applications to HIV-1 Tat protein inhibitors

摘要

Structure-based drug design involves the construction of ligands that fit into the active site of a receptor, forming favourable interactions with residues in the active site. Molecular docking procedures are central to all structure based drug designstrategies. In this review, we cover the various approaches employed in molecular docking and conclude by showing how docking studies have helped to elucidate the putative binding regions, the binding affinities as well as binding modes for both the D-and L- forms of some HIV-1 Tat protein inhibitors - penicillamine (Pen), 2,3-dimercapto-l-propanol (DMP) and N-(2-mercaptopropionyl)-glycine (MPG).