标题：In silico study for evaluating the binding mode and interaction of 1, 2, 4-triazole and its derivatives as potent inhibitors against Lipoate protein B (LipB)
摘要：AbstractTuberculosis (TB) is an infectious disease caused by bacterium specie known asMycobacterium tuberculosis.Emergence of multi-drug resistant strains ofM. tuberculosisled to the development of new and more potent anti-tuberculosis agents. A novel series of 1, 2, 4-triazole derivatives have been reported as better anti-tubercular agents. Thus, Lipoate biosynthesis protein B (LipB) was selected as a potential drug target and docked with the inhibitors to evaluate the binding mode and interaction. The Molecular docking analysis showed that nearly all the compounds bind strongly to active sites of the target with binding affinities ranging from (−4.1 to −17.9 kcal/mol) which correlates with their activities. Ligands (compound 16 and 34) have the best binding affinity of (−15.8 and −17.9 kcal/mol) which formed hydrophobic interaction and hydrogen bond with amino acid residues ofM. tuberculosisLipoate protein B (LipB). This research has shown that the binding affinity of these compounds were found to be better than the recommended anti-mycobacterium drugs; isoniazid (−14.6 kcal/mol) and ethambutol (−5.8 kcal/mol). This study provides a valuable approach for designing and synthesizing more potent anti-mycobacterium tuberculosis derivatives.
