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

Molecules. 2024 Jun 3;29(11):2627. doi: 10.3390/molecules29112627.


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.

Keywords: antioxidant activity; computational chemistry analysis; flavonoids.

Publication types

  • Review

MeSH terms

  • Antioxidants* / chemistry
  • Antioxidants* / pharmacology
  • Biological Availability
  • Computational Chemistry*
  • Flavonoids* / chemistry
  • Flavonoids* / pharmacology
  • Humans
  • Kinetics
  • Thermodynamics*


  • Flavonoids
  • Antioxidants