3D QSAR study of 4 H -chromen-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives as potential anti-mycobacterial agents

In this study, 3D QSAR (CoMFA and CoMSIA) analysis was performed on 4 H -chromen-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives as potential anti-mycobacterial agents. ‘Distill’ function in SYBYL X 1.2 was used for alignment of the molecules. The best CoMFA and CoMSIA models were obtained for the training set compounds with leave-one-out correlation coefficients ( q 2 ) of 0.753 and 0.646, cross validated correlation coefficients ( r cv 2 ) of 0.714 and 0.619, and conventional coefficients ( r 2 ) of 0.975 and 0.983, respectively. Both the models were validated by a test set of 8 compounds giving satisfactory prediction ( r pred 2 ) of 0.788 and 0.663 for CoMFA and CoMSIA models, respectively. The results of the study would provide useful information for the design of new compounds and it would also help in prediction of activity of designed compounds prior to their synthesis.