Organic Fusion of Molecular Simulation and Wet-Lab Validation: A Promising High-Throughput Strategy for Screening...

Peptides derived from protein sources in food exhibit a diverse array of biological activities. The screening, preparation, and functional investigation of bioactive peptides have become a focal area of research. This review summarizes the status of peptide activity mining, including the latest research progress in protein sources, peptide functions, and processing conditions. It critically evaluates the limitations of current bioactive peptide screening methods, including the drawbacks of traditional methods and molecular simulations. The potential of using molecular simulation for the virtual screening of potentially bioactive peptides is summarized. This includes virtual enzymatic digestion, molecular docking, simulation of non-thermal processing technologies, and the construction of organelle/cell models. The driving role of artificial intelligence in molecular simulation is also discussed. In addition, the structural information, mechanism, and structural analysis technique of action of the popular target proteins of foodborne bioactive peptides are summarized to provide a better reference for virtual-reality combinations.