Docking studies for various antibacterial benzilate derivatives

Abstract

Objectives: In this study, we have focused on discovering the leads for the enzyme targets of infectious disease tuberculosis. We employed computer-aided drug design docking tool, to discover new leads for Mycobacterium tuberculosis (MTB). Methods: Five compounds were synthesized and they are made to dock into the active site of the enzyme; retrieved from protein data bank. Results: The docking studies and structure–activity relationship reveals that the compound 2’-chloro-4-methoxy-3nitro benzilic acid after three different docking strategies reveals that the score was found to be higher compared with others(-5.568 kcal/mol). Conclusion: On the closer analysis of this molecule, the molecule showed stacking interaction and the compound has also found to be surrounded by non-polar amino acids, which makes this molecule potent toward antibacterial drug discovery.