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)

Year 2019, Volume: 3 Issue: 1, 17 - 24, 15.06.2019

Shola Elıjah , Sani Uba Adamu Uzaıru

https://doi.org/10.33435/tcandtc.458615

Cited By: 1

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 findings
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

References

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