Investigating the Antioxidant Efficiency of Tea Flavonoid Derivatives: A Density Functional Theory Study
Yingmin Hou, Yuxi Wang, Yuxi Wang, Xiaofei Tan, Yi Wang, Yi Wang, Wenzhi Li, Xianzhen Li
Abstract
In this study, the antioxidant activity of 25 natural tea flavonoids was evaluated using Density Functional Theory (DFT), which identified four flavonoids with strong antioxidant activity: kaempferol, fisetin, quercetin, and myricetin. The analysis of electronic structures confirmed the positive effects of the number of -OH groups and intramolecular hydrogen bonds on the reactivity toward radicals. Electronic properties and potential energy curves (PECs) confirmed this view. Additionally, the solvation effect analysis indicated that a polar environment enhanced the antioxidant capacity of the products. Flavonoids exhibiting a Hydrogen Atom Transfer (HAT) mechanism, as the preferred antioxidant mechanism, show great potential for applications in fields such as biology, medicine, and food.