QSAR study of flavonoid–metal complexes scavenging O2·−

Abstract

Flavonoid–metal complexes have antioxidant activities. However, the quantitative structure–activity relationship (QSAR) of flavonoid–metal complexes and their antioxidant activities is not known. On the basis of 31 structures of flavonoid–metal complexes and their antioxidant activities scavenging O2·−, we optimized their structures using the density functional theory method, and subsequently calculated 21 quantum chemistry descriptors such as dipole, charge, and energy. Then, we chose several quantum chemistry descriptors that are very important to the IC50 of the antioxidant activities of flavonoid–metal complexes for scavenging O2·− through stepwise linear regression. We obtained six new variables through the principal component analysis. Finally, we built QSAR models based on those important quantum chemistry descriptors, the six new variables as independent variables, and the IC50 as the dependent variable using an artificial neural network. We validated the model using experimental data in references. These results show that the model in this article is reliable and predictive.