Three dimensional quantitative structure-activity relationship of DATA analogues as HIV-1 reverse transcriptase inhibitors

The complex models of a series HIV-1 RTIs of diaryltriazine (DATA) with HIV-1 RT have been obtained by employing molecular docking approach. Using the binding conformation of these DATAs, we build 3D-QSAR models from a comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The results indicate a strong correlation between the inhibitory activity of these DATAs and the steric and electrostatic fields around them, which can be used to modify this kind of compound. In order to test the robustness of the models, we randomized the target values for the set of compounds. The deviation between prediction and experiment is small.