Molecular docking and QSAR research on benzophenone and thiazolidenebenzenesulfonamide as HIV-1 NNRTIs

• 1、College of Bioengineering
• 2、College of Bioengineering, Chongqing, 400044

Abstract：In this paper, a series of 32 include benzophenone core derivatives and 21 include thiazolidenebenzenesulfonamide core derivatives, a class of highly potent non-nucleoside reverse transcriptase inhibitors (NNRTIs), was studied by molecular docking followed by comparative molecular field analysis (CoMFA), comparative molecular similarity index analysis (CoMSIA), and Topomer CoMFA studies. Results of molecular docking show that the biological activities are significantly correlated with the Total_Scores (r = 0.7576 and P <0.0001). The most important interactions between ligand and the K103N mutant are hydrogen-bond and hydrophobic interactions. 6 QSAR model were established byCoMFA, CoMSIA and Topomer CoMFA, of which the q2 and r2pred were all above 0.5 and 0.7, respectively. A QSAR-Model-Group, derived from 6 optimal QSAR models, (CoMFA, CoMSIA, and HQSAR respectively) were combined to construct with good results obtained.

Keywords： Computer-aided drug design HIV-1 non-nucleoside reverse transcriptase inhibitors molecular docking quantitative structure-activity relationship