Green Tea Bioactives and Fish Oil Components as Modulators of Endogenous Antioxidant Enzymes: A Molecular Docking Study

Abstract

Fish oil is an important source of polyunsaturated fatty acids (PUFAs), and its benefits may be enhanced by natural bioactive compounds that support endogenous antioxidant defense mechanisms (peroxiredoxin (Prx), glutathione peroxidase (GPx), superoxide dismutase (SOD)). This study evaluates the potential of fish oil and green tea biomass, which contain bioactive compounds, through molecular docking analysis against human antioxidant enzymes. Potential antioxidant compounds from green tea biomass were screened using PASS online and subsequently evaluated through molecular docking against human antioxidant enzymes using AutoDock Vina in YASARA Structure, with binding affinities and protein– ligand interactions further analyzed using BIOVIA Discovery Studio and PyMOL. Theaflavin exhibited the strongest binding affinities to antioxidant enzymes, with binding energies of -7.437 kcal/mol for Prx, -7.281 kcal/mol for GPx1, and -7.819 kcal/mol for SOD. It also showed favorable binding to Prx (-5.254 kcal/mol), outperforming the control antioxidant, vitamin E (-4.766 kcal/mol). These findings suggest that bioactive compounds from green tea biomass can strongly interact with key antioxidant enzymes, potentially modulating their biological function through favorable ligand-binding interactions and stabilizing fish oil. In conclusion, green tea biomass-derived phytochemicals exhibited favorable interactions with human antioxidant enzymes, indicating their potential as natural ingredients to support endogenous antioxidant defense and enhance the functional benefits of fish oil.