Abstract
Flavonoids widely found in bee products are excellent antioxidants. The structural features are important in evaluating the antiradical activity of flavonoid. In this work, the density functional theory (DFT) methods were applied to investigate the influence of C2C3 double bond on the antiradical activity of flavonoid based on three prevalently accepted radical scavenging mechanisms from the thermodynamic aspect. It is found that the hydroxyl groups in different rings are affected variously by the C2C3 double bond and the 3OH group is most influenced. For the compounds that only differ with the C2C3 double bond, the antiradical activity of flavone or flavonol (possessing C2C3 double bond) is not always stronger than that of flavanone: in the weak polarity phases, only the antiradical activities of chrysin, galangin and morin are stronger than those of pinocembrin, pinobanksin and dihydro-morin, respectively. In polar phases, the C2C3 double bond would weaken the antiradical activity of flavonoid via enlarging the proton affinity and the antiradical activity of flavone or flavonol is weaker than that of flavanone.
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