From In Silico to a Cellular Model: Molecular Docking Approach to Evaluate Antioxidant Bioactive Peptides

Abstract

The increasing need to counteract the redox imbalance in chronic diseases leads to focusing research on compounds with antioxidant activity. Among natural molecules with health-promoting effects on many body functions, bioactive peptides are gaining interest. They are protein fragments of 2–20 amino acids that can be released by various mechanisms, such as gastrointestinal digestion, food processing and microbial fermentation. Recent studies report the effects of bioactive peptides in the cellular environment, and there is evidence that these compounds can exert their action by modulating specific pathways. This review focuses on the newest approaches to the structure–function correlation of the antioxidant bioactive peptides, considering their molecular mechanism, by evaluating the activation of specific signaling pathways that are linked to antioxidant systems. The correlation between the results of in silico molecular docking analysis and the effects in a cellular model was highlighted. This knowledge is fundamental in order to propose the use of bioactive peptides as ingredients in functional foods or nutraceuticals.

Tapping into Nature’s Arsenal: Harnessing the Potential of Natural Antioxidants for Human Health and Disease Prevention

“…One key area is molecular docking and dynamic simulations, which predict the binding affinity and interaction of antioxidants with specific target proteins, such as enzymes involved in oxidative stress pathways [188]. For instance, studies have investigated phytochemicals and natural compounds with antioxidant activity interacting with enzymes like NADPH oxidase and superoxide dismutase [189][190][191].…”