Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview

Autor: Yue Wang, Chujie Li, Zhengwen Li, Mohamed Moalin, Gertjan J. M. den Hartog, Ming Zhang
Jazyk: angličtina
Rok vydání: 2024
Předmět:
Zdroj: Molecules, Vol 29, Iss 11, p 2627 (2024)
Druh dokumentu: article
ISSN: 1420-3049
DOI: 10.3390/molecules29112627
Popis: 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.
Databáze: Directory of Open Access Journals
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