A DFT-based QSARs of some 1,2-Dithiole-3-thione Derivatives as Inducers of Quinine Reductase.

The DFT-based descriptors were used to derive the quantitative structure–activity relationship (QSAR) models enabling the calculated quantum chemistry parameters to be correlated to the specific activity of quinine reductase of 1,2-dithiole-3-thione derivatives. DFT/B3LYP level of theory with the 6-311G++(d,p) basis set was applied to calculate a set of quantum chemical descriptors, such as HOMO–LUMO energy gap, electrophilic and nucleophilic frontier electron density ( , ), and net atomic charge (Qi) for 19 dithiolethione derivatives. A multiple linear regression (MLR) procedure was used to obtain the QSAR models. The predictivity of the model was estimated by cross-validation with the leave-one-out method.