Jain A.K.,Pharmaceutical Chemistry Research Laboratory |
Veerasamy R.,AIMST University |
Vaidya A.,Pharmaceutical Chemistry Research Laboratory |
Kashaw S.,Pharmaceutical Chemistry Research Laboratory |
Agrawal R.K.,Pharmaceutical Chemistry Research Laboratory
Medicinal Chemistry Research | Year: 2012
In a search of better InhA inhibitory activity, QSAR studies were performed on a series of B-ring modified diaryl ether derivatives. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validations. The best QSAR model showed correlation coefficient (R) = 0.904, standard error of estimation (SEE) = 0.344, and cross-validated- squared correlation coefficient (Q 2) = 0.787. The predictive ability of the selected model was also confirmed by leave one out cross validation. The QSAR model indicated that the descriptors (logP, SI3) play an important role for the InhA inhibitory activity. The results of this study would be useful in designing potent B-ring modified diaryl ether derivatives as a InhA inhibitor agents. © Springer Science+Business Media, LLC 2010.