QSAR modeling of COX -2 inhibitory activity of some dihydropyridine and hydroquinoline derivatives using multiple linear regression (MLR) method

Cox-2 inhibitory activities of some 1,4-dihydropyridine and 5-oxo-1,4,5,6,7,8-hexahydroquinoline derivatives were modeled by quantitative structure–activity relationship (qsar) using stepwise-multiple linear regression (sw-mlr) method. the built model was robust and predictive with correlation coefficient (r2) of 0.972 and 0.531 for training and test groups,respectively. the quality of the model was evaluated by leave-one-out (loo) cross validation (loo correlation coefficient (q2) of 0.943) and y-randomization. we also employed a leverage approach for the defining of applicability domain of model. based on qsar models results,cox-2 inhibitory activity of selected data set had correlation with behm6 (highest eigenvalue n. 6 of burden matrix/weighted by atomic masses),mor03u (signal 03/unweighted) and ivde (mean information content on the vertex degree equality) descriptors which derived from their structures. © 2017 by school of pharmacy.