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

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

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