Polyphenol Interactions with Functional Proteins: A Molecular Docking Study
DOI:
https://doi.org/10.26565/2312-4334-2025-2-51Keywords:
Polyphenols, Serum albumin, Hemoglobin, Cytochrome c, Molecular dockingAbstract
Polyphenols, bioactive phytochemicals with anticancer, immunomodulating, antioxidative, anti-inflammatory, antimicrobial and many other favorable properties currently attract considerable attention due to their promising therapeutic potential. Biomolecular interactions of polyphenolic compounds, particularly, their association with physiologically important proteins may largely account for their biological effects. In the present study the molecular docking technique was employed to characterize the binding of curcumin (enol and keto forms), resveratrol, sesamin, salycilyc and gallic acids to the functional proteins such as serum albumin, hemoglobin (deoxy and oxy forms), cytochrome c (oxidized and reduced forms). It was found that all examined polyphenols possess the highest affinities for serum albumin and deoxyhemoglobin, while the lowest affinities are observed for cytochrome c. The analysis of the protein-ligand interfacial amino acid residues revealed that there exist specific amino acids with the highest occurrence frequency in the polyphenol binding sites among which are lysine, arginine and tyrosine.
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