Theoretical insights into the mechanism, kinetics and solvent effects of the radical scavenging activity of artoheterophyllins

Ten phenolic compounds (artoheterophyllins-AH) isolated from Artocarpus heterophyllus have been evaluated for their antioxidant activity. Density functional theory (DFT) simulations were employed to evaluate the antiradical activity of the AH. It was found that in physiological environments AH may exhibit moderate HOO center dot radical scavenging activity, especially compounds 2 and 7. In water at pH 7.4, the radical trapping activity of stilbenes 2 and 7 is approximately 100 times faster than that of Trolox; however, their activities in lipid media are inferior to Trolox. These substances may therefore behave as potent antioxidants in the physiological aqueous environments.