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, , 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

• References[1] Benson CA, Brooks JT, Holmes KK, Kaplan JE, Masur H, Pau A. Guidelines for prevention and treatment opportunistic infections in HIV-infected adults and adolescents; recommendations from CDC, the National Institutes of Health, and the HIV Medicine Association/Infectious Diseases Society of America 2009.[2] Lamichhane G, Freundlich JS, Ekins S, Wickramaratne N, Nolan ST, Bishai WR. Essential metabolites of Mycobacterium tuberculosis and their mimics. MBio 2011;2:e00301--10.[3] Davies Peter DO. Multi-Drug Resistant Tuberculosis. Dir Tuberc Res Unit, Cardiothorac Centre, Thomas Drive, Liverpool 1999.[4] Nayyar A, Jain R. Synthesis and anti-tuberculosis activity of 2, 4-disubstituted quinolines 2008.[5] Cade CE, Dlouhy AC, Medzihradszky KF, Salas-Castillo SP, Ghiladi RA. Isoniazid-resistance conferring mutations in Mycobacterium tuberculosis KatG: Catalase, peroxidase, and INH-NADH adduct formation activities. Protein Sci 2010;19:458–474.[6] Cramer RD, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988;110:5959–67.[7] Hawkins PCD, Skillman AG, Nicholls A. Comparison of shape-matching and docking as virtual screening tools. J Med Chem 2007;50:74–82.[8] Larif M, Chtita S, Adad A, Hmamouchi R, Bouachrine M, Lakhlifi T. Predicting biological activity of Anticancer Molecules 3-ary l-4-hydroxyquinolin-2-(1H)-one by DFT-QSAR models. Int J 2013;3:32–42.[9] Li Z, Wan H, Shi Y, Ouyang P. Personal experience with four kinds of chemical structure drawing software: review on ChemDraw, ChemWindow, ISIS/Draw, and ChemSketch. J Chem Inf Comput Sci 2004;44:1886–90.[10] Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988;37:785.[11] Becke AD. Becke’s three parameter hybrid method using the LYP correlation functional. J Chem Phys 1993;98:5648–52.