In silico and molecular docking approaches in food-derived bioactive peptide discovery: Trends, challenges, and prospects

Abstract

The 2024 Nobel Prize awarded for protein structure prediction has strengthened the reliability of in silico approaches for protein and peptide research. In recent years, food-derived bioactive peptides (BAPs), which are small amino acid chains produced from food proteins, have garnered increasing interest owing to their promising health benefits. However, traditional approaches to BAPs production are often time-consuming, expensive, and unpredictable. The emergence of in silico methods has transformed BAPs research by enabling high-throughput screening and strategic utilization in food and pharmaceuticals. Molecular docking approaches have considerably expedited BAPs research by predicting t..