Computational Study on the Affinity of Flavonols Bonding with Collagen-Like Peptide

The results of static experiments showed the affinity of the three flavonoids on the glutaraldehyde cross-linked collagen fiber followed the order:myricetin > quercetin > kaempferol. Molecular simulation revealed arginine of collagen-like peptide and phenolic hydroxyl in B ring of the flavonoids should be effective sites to dock and the difference in affinity of peptide to the flavonoids was consistent with the experimental results. Then bonding energies of well-docked complexes that calculated in water and ethanol showed ethanol could magnify the difference in affinity of collagen-like peptide to the three flavonoids. So if the ratio of solvents is properly adjusted, the three flavonoids may be separated. Further molecular dynamics simulations indicated the main mode of interaction of collagen-like peptide and flavonols was van der Wall force and H-bond, whereas electrostatic interaction contributes much less.