CoMFA and CoMSIA studies on HIV-1 attachment inhibitors.

A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure–activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model yielded satisfactory statistical data with the cross-validated q2 value of 0.589 and the non-cross-validated r2 value of 0.963. The cross-validated q2 value of CoMSIA Model was 0.621 and the non-cross-validated r2 value was 0.972. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 attachment inhibitors.