Author(s): Nosrat Madadi Mahani*, Fatemeh Sabermahani and Seyed Ali Mahdavi
In this study, a set of novel synthesized Diarylanilines derivatives was investigated by quantitative structure–activity relationship (QSAR) analysis using density functional theory (DFT) based descriptors. The best molecular descriptors identified were Polarisability, Charge O17 and Entropy that contributed to the anti-HIV activity of the Diarylanilines as independent factors. The correlation of these descriptors with their anti-HIV activity increases indicating their importance in studying biological activity. Quantitative structure activity relationship (QSAR) analysis was applied to 23 of the above mentioned derivatives using physicochemical and structural molecular descriptors obtained by the DFT method by employing Becke’s threeparameter hybrid functional (B3LYP) and 6-31G basis set. By using the multiple linear regression (MLR) technique several QSAR models have been drown up with the help these calculated descriptors and the anti-HIV activity of Diarylanilines derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the LogEC50 of this class of compounds. Among the obtained QSAR models presented in the study from the MLR method, statistically the most significant one is the last model with the squared correlation coefficient 0.946 and F= 3.856 that could be useful to predict the biological activity of Diarylanilines derivatives as Potent HIV-1 Drugs.