3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

Title:3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

Volume: 14 Issue: 4

Author(s): Sheshagiri R. Dixit, Shrinivas D. Joshi, V. H. Kulkarni and Tejraj M. Aminabhavi

Affiliation:

Keywords: Antitubercular activity, CoMFA, CoMSIA, molecular docking, pyrazoline, topomer CoMFA.

Abstract: Method: This work reports on the Surflex docking and 3D-QSAR studies viz., CoMFA, CoMSIA and Topomer CoMFA on a set of 64 compounds that are inhibitors of enoyl ACP reductase enzyme. Diversity method was used to validate the generated test and training set.

Results and Discussion: These sets were then used to generate, steric, electrostatic, hydrophobic, H-bond donor and acceptor contour maps. The results showed the best predictions for CoMFA model (q2 = 0.567, r2 pred = 0.902), CoMSIA (q2 = 0.586, r2 pred = 0.894), and Topomer CoMFA model (q2 = 0.652, r2 pred = 0.785). By comparing the results of both the studies we observed that amine, carbonyl, and pyrazoline rings are important for binding to receptor.

Conclusion: These findings would help researcher to design new chemical entities by targeting enoyl ACP reductase enzyme.

Cite this article as:

Dixit R. Sheshagiri, Joshi D. Shrinivas, Kulkarni H. V. and Aminabhavi M. Tejraj, 3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis, Letters in Drug Design & Discovery 2017; 14 (4) . https://dx.doi.org/10.2174/1570180814666161107155459

DOI https://dx.doi.org/10.2174/1570180814666161107155459	Print ISSN 1570-1808
Publisher Name Bentham Science Publisher	Online ISSN 1875-628X