QSAR Study of Diarylpyridazine Derivatives as Anti-HIV Agents Using Density Functional Theory

Quantitative structure activity relationship (QSAR) analysis was applied for 36 of the diarylpyridazine derivatives using a combination of various physicochemical, electronic, and structural molecular descriptors obtained by Density Functional Theory (DFT) method by employing Beckes three-parameter hybrid functional (B3LYP) and 6-31G (d) basis set. By using the multiple linear regression (MLR) technique, several QSAR models have been drown up with the help of these calculated descriptors and the anti-HIV activity of the diarylpyridazine derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the pCC50 of this class of molecules. Among the obtained QSAR models, the most noticeable one was an eighteen parameter linear equation with the squared correlation coefficient R2 value of 0.966. An external set was used for confirming the predictive power of the models. High correlation between experimental and predicted cytotoxic activity (-Log CC50) values, was acquired in the validation approach that displayed the good modality of the derived QSAR models.