Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview
Yue Wang,
Chujie Li,
Zhengwen Li,
Mohamed Moalin,
Gertjan J. M. den Hartog,
Ming Zhang
Affiliations
Yue Wang
Department of Pharmacology and Personalized Medicine, School of Nutrition and Translational Research in Metabolism (NUTRIM), Maastricht University, 6200 MD Maastricht, The Netherlands
Chujie Li
Department of Pharmacology and Personalized Medicine, School of Nutrition and Translational Research in Metabolism (NUTRIM), Maastricht University, 6200 MD Maastricht, The Netherlands
Zhengwen Li
School of Pharmacy, Chengdu University, 2025 Chengluo Avenue, Chengdu 610106, China
Mohamed Moalin
Research Centre Material Sciences, Zuyd University of Applied Science, 6400 AN Heerlen, The Netherlands
Gertjan J. M. den Hartog
Department of Pharmacology and Personalized Medicine, School of Nutrition and Translational Research in Metabolism (NUTRIM), Maastricht University, 6200 MD Maastricht, The Netherlands
Ming Zhang
Hainan University-HSF/LWL Collaborative Innovation Laboratory, College of Food Sciences & Engineering, Hainan University, 58 People Road, Haikou 570228, China
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.
