Abstract:

Quantum chemical calculation at the DFT/B3LYP theory level, with the 6-31G* basis set, was employed to analyze a set of molecular properties of 36 polyphenol compounds whose antioxidant activities have been measured by Soobrattee et al (Soobrattee M A , et al. Mutation Research, 2005, 579: 200－213) using 4 different assay methods. The correlations between the antioxidant activities measured using 4 different assay methods and 15 quantum chemical parameters calculated were analyzed, and four mathematical models describing the quantitative structure-activity relationship (QSARs) between them were set up using multiple linear regression method, which can provide theory basis for further study on antioxidant mechanism of polyphenol compounds and development of new polyphenol compounds with higher biological activity.

Key words: polyphenols, antioxidant, QSAR, quantum chemistry