Year 2019, Volume 3, Issue 1, Pages 17 - 24 2019-06-15

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)

Shola ELIJAH [1] , Sani UBA [2] , Adamu UZAIRU [3]

30 143

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: Tuberculosis, Binding affinity, Molecular docking, LipB
  • 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.
Primary Language en
Journal Section Research Article
Authors

Author: Shola ELIJAH (Primary Author)
Country: Nigeria


Author: Sani UBA

Author: Adamu UZAIRU

Dates

Publication Date: June 15, 2019

Bibtex @research article { tcandtc458615, journal = {Turkish Computational and Theoretical Chemistry}, issn = {2587-1722}, eissn = {2602-3237}, address = {Koray SAYIN}, year = {2019}, volume = {3}, pages = {17 - 24}, doi = {10.33435/tcandtc.458615}, title = {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)}, key = {cite}, author = {ELIJAH, Shola and UBA, Sani and UZAIRU, Adamu} }
APA ELIJAH, S , UBA, S , UZAIRU, A . (2019). 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). Turkish Computational and Theoretical Chemistry, 3 (1), 17-24. DOI: 10.33435/tcandtc.458615
MLA ELIJAH, S , UBA, S , UZAIRU, A . "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)". Turkish Computational and Theoretical Chemistry 3 (2019): 17-24 <http://dergipark.org.tr/tcandtc/issue/42698/458615>
Chicago ELIJAH, S , UBA, S , UZAIRU, A . "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)". Turkish Computational and Theoretical Chemistry 3 (2019): 17-24
RIS TY - JOUR T1 - 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) AU - Shola ELIJAH , Sani UBA , Adamu UZAIRU Y1 - 2019 PY - 2019 N1 - doi: 10.33435/tcandtc.458615 DO - 10.33435/tcandtc.458615 T2 - Turkish Computational and Theoretical Chemistry JF - Journal JO - JOR SP - 17 EP - 24 VL - 3 IS - 1 SN - 2587-1722-2602-3237 M3 - doi: 10.33435/tcandtc.458615 UR - https://doi.org/10.33435/tcandtc.458615 Y2 - 2019 ER -
EndNote %0 Turkish Computational and Theoretical Chemistry 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) %A Shola ELIJAH , Sani UBA , Adamu UZAIRU %T 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) %D 2019 %J Turkish Computational and Theoretical Chemistry %P 2587-1722-2602-3237 %V 3 %N 1 %R doi: 10.33435/tcandtc.458615 %U 10.33435/tcandtc.458615
ISNAD ELIJAH, Shola , UBA, Sani , UZAIRU, Adamu . "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)". Turkish Computational and Theoretical Chemistry 3 / 1 (June 2019): 17-24. https://doi.org/10.33435/tcandtc.458615
AMA ELIJAH S , UBA S , UZAIRU A . 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). Turkish Comp Theo Chem (TC&TC). 2019; 3(1): 17-24.
Vancouver ELIJAH S , UBA S , UZAIRU A . 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). Turkish Computational and Theoretical Chemistry. 2019; 3(1): 24-17.