Molecular Docking, Interaction and Mechanism of Action of Bioactive Peptides

Dear Colleagues,

In recent years, more and more attention has been paid to the exploration of the health-promoting actions of bioactive peptides derived from foods including plant and animal resources. Bioactive peptides could be absorbed and enter the bloodstream then target to different tissues to exert biological effects. Bioactive peptides have a great potential for the development of functional foods and/or medicine in controlling or preventing many diseases. An in-depth understanding of bioactive peptide functionality and the mechanism underlying their bioactivity at a molecular level is an essential precursor to its applications and is vital to warrant efficacy and safe dietary intervention for disease prevention.

This Special Issue of the International Journal of Molecular Sciences is focused on the recent progress achieved in molecular docking/interaction and mechanism of action of bioactive peptides. This includes but is not limited to, functional and mechanistic understanding of peptides, structure–activity relationship between peptide and molecular targets, transmembrane transport and bioavailability of particular bioactive peptides through the application of computational methods (bioinformatics, molecular docking, protein modeling, molecular dynamics simulations, etc.) and molecular biology techniques. The recent advances and challenges in the use of omics technology for the analysis of bioactive peptides are also welcomed.

Prof. Dr. Zhipeng Yu
Guest Editor

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• bioactive peptides
• molecular docking
• molecular dynamics simulations
• computer-aided screening
• structure–activity relationship
• bioavailability
• bioinformatics