Bioinformatics and Artificial Intelligence for the Discovery of Food-Derived Bioactive Compounds with Health Applications: Current Advances and Future Perspectives

Food-derived bioactive compounds have attracted considerable attention because of their ability to modulate biological pathways involved in chronic disease prevention and management. However, the remarkable chemical diversity of natural products and the limitations of conventional experimental screening have driven the development of computational approaches that accelerate compound discovery and prioritization. This integrative review provides a comprehensive overview of current bioinformatics tools and artificial intelligence applications for the identification and characterization of bioactive compounds with potential health applications. Major bioinformatics databases, molecular docking, molecular dynamics simulations, network pharmacology, machine learning, and multi-omics approaches are discussed, highlighting their roles in compound identification, molecular target prediction, and experimental validation. Recent advances demonstrate that integrating these computational strategies substantially improves the efficiency of bioactive compound discovery by enabling rational candidate prioritization, multitarget analysis, and reduced time and costs during early-stage screening. These approaches have facilitated the identification of compounds targeting pathways involved in oxidative stress, inflammation, glucose and lipid metabolism, cardiovascular diseases, cancer, and neurodegenerative disorders. Despite these advances, challenges related to database quality, methodological standardization, model interpretability, biological complexity, and experimental validation continue to limit clinical translation. Future progress will depend on the integration of high-quality biological databases, advanced artificial intelligence, multi-omics data, and robust in silico, in vitro, in vivo, and clinical validation strategies, strengthening the discovery of novel therapeutic candidates and supporting the development of functional foods, nutraceuticals, and precision medicine.