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Updated: Jul 10, 2025

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
Published on: April 26, 2024
Exploring the interaction mechanism of chlorogenic acid and myoglobin: Insights from structure and molecular dynamics
Menglin Han1, Chaonan Sun2, Ying Bu3
1College of Food Science and Engineering, Bohai University, Jinzhou, Liaoning, PR China; Department of Plant Sciences, North Dakota State University, Fargo, ND 58108, USA.
Abstract:
This study focused on non-covalent complex of myoglobin-chlorogenic acid (Mb-CA) and the changes in conformation, oxidation, and microstructure induced by varying concentrations of CA (10-40 μmol/g Mb). Employing molecular docking and dynamics simulations, further insights into the interaction between Mb and CA were obtained. The findings revealed that different CA concentrations enhanced Mb's thermal stability, while diminishing particle size, solubility, and relative content of metmyoglobin (MetMb%). The optimal interaction occurred at 40 μmol/g Mb. Furthermore, CA exhibited static quenching of Mb, with thermodynamic analysis confirming a 1:1 complex formation. These insights deepen our understanding of interaction between Mb and CA, providing valuable clarity.
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