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- Title
Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview.
- Authors
Wang, Yue; Li, Chujie; Li, Zhengwen; Moalin, Mohamed; Hartog, Gertjan J. M. den; Zhang, Ming
- Abstract
Despite several decades of research, the beneficial effect of flavonoids on health is still enigmatic. Here, we focus on the antioxidant effect of flavonoids, which is elementary to their biological activity. A relatively new strategy for obtaining a more accurate understanding of this effect is to leverage computational chemistry. This review systematically presents various computational chemistry indicators employed over the past five years to investigate the antioxidant activity of flavonoids. We categorize these strategies into five aspects: electronic structure analysis, thermodynamic analysis, kinetic analysis, interaction analysis, and bioavailability analysis. The principles, characteristics, and limitations of these methods are discussed, along with current trends.
- Subjects
COMPUTATIONAL chemistry; ELECTRONIC structure; ANTIOXIDANTS
- Publication
Molecules, 2024, Vol 29, Issue 11, p2627
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules29112627