Bioinformatics approaches to discovering food-derived bioactive peptides: Reviews and perspectives

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in agricultural byproduct valorization and high-activity peptide screening. The introduction of bioinformatics into FBP studies further enhances the prospects of this field. This review provides a comprehensive overview and critical insight into the latest advances in bioinformatics-driven FBPs studies. The roles of databases, proteolysis simulation, bioactivity potency evaluation, quantitative structure-activity relationships (QSAR) models, molecular docking, molecular dynamics simulation, and free energy calculation in FBP studies are covered. Furthermore, critical issues related to QSAR model development, molecular docking, and integrated bioinformatics strategies are highlighted. By leveraging these bioinformatics approaches, researchers can fully utilize existing knowledge about identified peptides for checking novelty, evaluating bioactivity potency as well as rational peptide and protein hydrolysate design. QSAR models and molecular docking enable efficient screening of thousands of peptide candidates and generate new insights into bioactivity mechanisms. Directions for future research and challenges in current studies are also discussed. The employment of bioinformatics will significantly accelerate the process from the identification of high-potential FBPs to product development, assist in wet chemistry experiment design for targeted protein hydrolysates preparation, and ultimately enhance the long-term development of nutraceutical, pharmaceutical, and cosmeceutical industries.