Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

摘要

A QSAR model to predict the antioxidant activity of flavonoid compounds was developed. New electronic structure descriptors which are Fukui indices are correlated to the radical scavenging of flavonoids. These indices are obtained at DFT/B3LYP level of chemical quantum theory. The logIC_(50) experimental values of antioxidant activity are taken from the literature. The model is based on the multilinear regression method. Both experimental and calculated data of 36 flavonoids compounds were analyzed. A good correlation coefficient (R~2=0.8159) is obtained and the antioxidant activities of test compounds are well predicted.