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.
Letters in Drug Design & Discovery
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.Export Options
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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 |
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Probiotics, well-known for their role in gut health, show promise in preventing and managing respiratory virus infections, particularly in children and at-risk populations. However, the profound influence of novel pathogenic viral RTIs such as coronaviruses has reshaped perspectives on the potential of probiotics. Despite their potential, significant gaps remain in ...read more
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