Food-Derived Bioactive Peptides: Computational Discovery, Molecular Mechanisms, and Therapeutic Applications

Abstract

The bioactive peptides derived from food have proven to be of great potential as natural therapeutic agents for the prevention of chronic diseases and for health maintenance. The field of computational biology, which is evolving at an astounding pace, has transformed the peptide discovery process and brought together the tools of bioinformatics, artificial intelligence (AI) and machine learning (ML) into a streamlined in silico pipeline, alongside molecular docking, molecular dynamics (MD) simulations and prediction of ADMET properties. They can be used to rapidly identify, screen, optimize, and characterise bioactive peptides derived from a wide range of food proteins and can reduce the time, cost, and experimental effort, compared to laboratory methods. Bioactive peptides from foods possess different biological roles, including antioxidant, anti-inflammatory, antimicrobial, antihypertensive, antidiabetic, immunomodulatory, and anticancer activities, which are associated with several molecular targets and signaling pathways. They have been shown to regulate oxidative stress, inflammation, immune response, glucose metabolism, and cellular homeostasis, which highlights their therapeutic potential in various diseases, including cardiovascular diseases, cancer, metabolic disorders, neurodegenerative diseases, gastrointestinal diseases, etc. Also, structure–activity relationship (SAR) analysis and AI-assisted molecular optimization can be applied to enhance the stability, specificity, and bioavailability of peptides, thereby paving the way for functional foods, nutraceuticals, and peptide-based therapeutics. Although considerable advances have been made, there are still issues of peptide stability, oral bioavailability, large-scale production, regulatory approval, and clinical validation. The application of multi-omics, generative AI, precision nutrition, and improved food delivery systems will likely lead to increased advances in food bioactive peptide research into personalized medicine and new therapeutic options.