Molecular docking study for evaluating the binding mode and interaction of 2, 4-disubstituted quiloline and its derivatives as potent anti-tubercular agents against Lipoate protein B (LipB)

Abstract

Molecular docking study was carried out to understand the binding mode and binding interaction of 2, 4-disubstituted quilonine derivatives which have been reported as better anti-tubercular agents . Thus, mycobacterium tuberculosis receptor (LipB) was selected as a potential drug target and docked with the inhibitors. The Molecular docking evaluation showed that the binding affinities of all the derivatives range from (- 3.2 and -18.5 kcal/mol). Two compounds (ligand 8 and ligand 17) of the derivatives were found to have the most promising binding affinity values (-15.4 and 18.5 kcal/mol) which were observed to be greater than recommended drug isoniazid (-14.6 kcal/mol).The f indings of this research could be helpful for the design of new and more potent anti-tubercular analogs.