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, evalu-ating 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 in-sights 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. (c) 2023 Elsevier B.V. All rights reserved.

Automated summary

Food-derived bioactive peptides (FBPs) have great potential in agricultural byproduct valorization and high-activity peptide screening, and the introduction of bioinformatics into FBP studies enhances the prospects of this field. This review provides a comprehensive overview of the latest advances in bioinformatics-driven FBPs studies, including the roles of databases, proteolysis simulation, QSAR models, molecular docking, and more. The employment of bioinformatics accelerates the process from identifying FBPs to product development and enhances the long-term development of various industries.