Research Article
BibTex RIS Cite

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

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 f
indings
of this research could be helpful for the design of new and more potent
anti-tubercular analogs.

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.
Year 2019, Volume: 3 Issue: 1, 17 - 24, 15.06.2019
https://doi.org/10.33435/tcandtc.458615

Abstract

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.
There are 1 citations in total.

Details

Primary Language English
Journal Section Research Article
Authors

Shola Elıjah

Sani Uba This is me

Adamu Uzaıru This is me

Publication Date June 15, 2019
Submission Date September 10, 2018
Published in Issue Year 2019 Volume: 3 Issue: 1

Cite

APA Elıjah, S., Uba, S., & Uzaıru, 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. https://doi.org/10.33435/tcandtc.458615
AMA Elıjah S, Uba S, Uzaıru 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). June 2019;3(1):17-24. doi:10.33435/tcandtc.458615
Chicago Elıjah, Shola, Sani Uba, and Adamu Uzaıru. “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, no. 1 (June 2019): 17-24. https://doi.org/10.33435/tcandtc.458615.
EndNote Elıjah S, Uba S, Uzaıru A (June 1, 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.
IEEE S. Elıjah, S. Uba, and A. Uzaıru, “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), vol. 3, no. 1, pp. 17–24, 2019, doi: 10.33435/tcandtc.458615.
ISNAD Elıjah, Shola et al. “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.
JAMA Elıjah S, Uba S, Uzaıru 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;3:17–24.
MLA Elıjah, Shola et al. “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, vol. 3, no. 1, 2019, pp. 17-24, doi:10.33435/tcandtc.458615.
Vancouver Elıjah S, Uba S, Uzaıru 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.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)