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.