基于密度泛函理论的EGCG与茶黄素抗氧化活性对比研究

徐愉聪; 李雯政; 范茂梅; 步营; 朱文慧; 励建荣; 李学鹏

doi:10.12187/2025.06.005

December 2025

Article Contents

XU Yucong, LI Wenzheng, FAN Maomei, et al. Comparative study on antioxidant activity of EGCG and theaflavin based on density functional theory[J]. Journal of Light Industry, 2025, 40(6): 43-53. doi: 10.12187/2025.06.005

Citation: XU Yucong, LI Wenzheng, FAN Maomei, et al. Comparative study on antioxidant activity of EGCG and theaflavin based on density functional theory[J]. Journal of Light Industry, 2025, 40(6): 43-53. doi: 10.12187/2025.06.005 shu

Comparative study on antioxidant activity of EGCG and theaflavin based on density functional theory

XU Yucong ¹ ,
LI Wenzheng ¹ ,
FAN Maomei ¹ ,
BU Ying ^1,3,, ,
ZHU Wenhui ¹ ,
LI Jianrong ^1,2 ,
LI Xuepeng ¹

1. College of Food Science and Technology/National & Local Joint Engineering Research Center of Storage, Processing and Safety Control Technology for Fresh Agricultural and Aquatic Products, Bohai University, Jinzhou 121013, China;
2. Liaoning Collaborative Innovation Center of Seafood Deep Processing, Dalian Polytechnic University, Dalian 116034, China;
3. Institute of Ocean Research, Bohai University, Jinzhou 121013, China

Corresponding author: BU Ying, buying130@126.com
Received Date: 2024-09-05
Accepted Date: 2025-02-27
Available Online: 2025-12-15

Abstract

【Objective】 To investigate the structure-activity relationship between the antioxidant activities of EGCG/theaflavin and their molecular structures. 【Methods】 The molecular structures and corresponding free radicals of the main functional components—epigallocatechin gallate (EGCG) and theaflavin—in green/black tea were theoretically calculated using the density functional theory (DFT) method. The differences in antioxidant activity and solvation effects between EGCG and theaflavin were analyzed based on multiple antioxidant indices. 【Results】 Theaflavin exhibited higher antioxidant activity than EGCG, with a frontier molecular orbital energy gap ΔE_(LUMO-HOMO) of 5.67 eV, a bond dissociation energy (BDE) of the C_7'—OH phenolic hydroxyl of 321.9 kJ/mol, an ionization potential (IP) of 461.4 kJ/mol, and a spin population of the C_b—OH oxygen atom of 0.218. In non-polar solvents, sequential proton-loss electron transfer (SPLET) is preferred as the dominant reaction mechanism, while in polar solvents, single electron transfer followed by proton transfer (SET-PT) is preferred. The C_5'—OH of the B ring may be the active site of EGCG, while the C_7'—OH of the A' ring may be that of theaflavin. 【Conclusion】 Theaflavin exhibits stronger antioxidant activity than EGCG, with the position of phenolic hydroxyl groups significantly influencing its activity. The DFT method offers a novel perspective for investigating the antioxidant activity of functional components in tea.
- epigallocatechin gallate,
- theaflavin,
- density functional theory,
- antioxidant activity,
- free radical
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Comparative study on antioxidant activity of EGCG and theaflavin based on density functional theory

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