Abstract:

The molecular electronegativity-distance vector (Mf) was used to describe the molecular structures of 33 kinds of polyphenols in this study. The quantitative structure-activity relationships (QSAR) between 4 antioxidant effects, i.e., trolox equivalent antioxidant capacity, ferric reducing/antioxidant power (FRAP), HOCl scavenging capacity and hydroxyl free radical scavenging capacity and 5 Mf variables for polyphenols were established using a leaps-bounds regression (LBR). Fischer tests demonstrated that all of the established models exhibited better robustness. Therefore, the dominant factors affecting the above antioxidant effects of polyphenols are molecular structure, secondary carbon atom, tertiary carbon atom, hydroxyl group and ether oxygen bond.

Key words: polyphenols, molecular electronegativity-distance vector, antioxidant activity, quantitative structure-activity relationship