Shaker, L.M.A Al-Amiery, A.A.Abed, T.K.Khalid Al-Azzawi, W.K.Kadhum, A.A.H.Sulaiman, G.M.Mohammed, H.A.Khan, M.Khan, R.A.2026-02-052024Journal of Molecular Structure, 2024, Vol.1301, , p. -222860https://doi.org/10.1016/j.molstruc.2023.137393https://idr.nitk.ac.in/handle/123456789/28251Antioxidants play a crucial role in protecting biological systems from oxidative stress, which is implicated in a wide range of diseases. Computational methods have become increasingly valuable in studying the mechanisms of antioxidants, with density functional theory (DFT) being a popular approach. This review provides an overview of the theoretical basis of DFT and its application to molecular systems. It discusses the advantages and limitations of using DFT for studying antioxidants and explores the relationship between antioxidant activity and molecular structure. The paper also highlights the importance of solvation effects in determining antioxidant efficacy and suggests DFT-based methods for incorporating solvation effects into calculations. Case studies of specific antioxidants are presented to illustrate the role of the solvent environment in determining the antioxidant efficacy. Finally, it discusses the relationship between antioxidant activity and certain DFT parameters, and suggests future directions for research. Overall, this review provides valuable insights into the use of DFT in studying antioxidants, and sheds light on the future of computational studies in this field. © 2023Anti-oxidant ActivityAntioxidantsBioactivityDensity functional theoryDFTHOMO-LUMOMolecular structureMolecular systemsSolvation