Quantum-mechanical characteristics of apigenin: Antiradical, metal chelation and inhibitory properties in physiologically relevant media.

Density functional theory was used to examine the antioxidant activity of apigenin. All protonated species that are present in a non-negligible population at physiological pH were considered in the study. The ability to scavenge the hydroperoxide radical was evaluated in lipid and aqueous environments. The capacity to halt the Fenton reaction by chelating Fe(III) and Cu(II) ions was also investigated, as was the ability to inhibit xanthine oxidase. The results indicate that these activities may be particularly important in describing the beneficial effects of apigenin, especially because of its lower anti-•OOH potential than Trolox or vitamin C. The findings underscore the significant role of dianion in the antiradical and chelating properties, despite its presence in much lower molar fractions than other ions.