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)

Authors : Shola ELIJAH, Sani UBA, Adamu UZAIRU

Pages : 17-24

Doi:10.33435/tcandtc.458615

View : 49 | Download : 10

Publication Date : 2019-06-15

Article Type : Research Paper

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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(- 3.2 and -18.5 kcal/mol);. Two compounds insert ignore into journalissuearticles values(ligand 8 and ligand 17); of the derivatives were found to have the most promising binding affinity values insert ignore into journalissuearticles values(-15.4 and 18.5 kcal/mol); which were observed to be greater than recommended drug isoniazid insert ignore into journalissuearticles values(-14.6 kcal/mol);.The f indings of this research could be helpful for the design of new and more potent anti-tubercular analogs.
Keywords : Keywords Tuberculosis, Binding affinity, Molecular docking, LipB

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