Development of CoMFA and CoMSIA models of cytotoxicity data of anti-HIV-1-phenylamino-1H-imidazole derivatives

3D-QSAR models of 1-Phenylamino-1H-imidazole derivatives with cytotoxic potential have been developed using CoMFA and CoMSIA. Models were built keeping both 10% and 25% of molecules in test set. The Database and Field-Fit alignments were used for CoMFA model development. The best QSAR model was obtained from CoMFA analysis using Database alignment and employing 25% molecules in the test set (rpred2 of 0.91 and rm2 of 0.652). Database alignment with different fields such as Steric (S), Electrostatic (E), Acceptor (A), Donor (D) and Hydrophobic (H) was employed for CoMSIA model development. The best CoMSIA model was obtained by using the SHE fields and employing 25% molecules in the test set (rpred2 of 0.789 and rm2 of 0.410).

Graphical abstractFavorable and disfavorable interactions of several groups for Cytotoxic potential.Figure optionsDownload full-size imageDownload as PowerPoint slide