CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase

A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to 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 includes steric and electrostatic fields for the training set with the cross-validated q2 value of 0.67 and the non-cross-validated r2 value of 0.98. The cross-validated q2 value of CoMSIA Model is 0.76 and the non-cross-vaildated r2 value is 0.99. 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 integrase inhibitors.

Graphical abstract3D-QSAR studies were performed on 48 HIV-1 integrase inhibitors by CoMFA and CoMSIA methods.Figure optionsDownload full-size imageDownload as PowerPoint slide