3D-QSAR Studies on the Imidazopyrimidine Derivatives

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q(2) and non-cross-validated r(2) values are 0.665 and 0.872, respectively. The best q(2) value for CoMSIA model is 0.632 and r(2) value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.