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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Research Article

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

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

Volume 14 , Issue 4 , 2017

Page: [414 - 433] Pages: 20

DOI: 10.2174/1570180814666161107155459

Price: $65

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.

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


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