A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors--the importance of group frontier electron density.

In a pursuit of electronic level understanding of the antioxidant activity of a series of flavonoids, quantitative structure-activity relationship (QSAR) studies have been carried out using density functional theory (DFT) based quantum chemical descriptors. The best QSAR model have been selected for which the computed square correlation coefficient r(2) = 0.937 and cross-validated squared correlation coefficient q(2) =0.