A molecular docking and molecular dynamics simulation study on the interaction between cyanidin ‐ 3 ‐O ‐glucoside and major proteins in cow's milk

-CA and β-CA) had more hydrophobic and hydrogen-bonding sites with cyanidin-3-O-glucoside (C3G) than whey proteins using computational methods. Among the four CM proteins, β-CA was the best C3G carrier protein showing the best interaction stability with C3G. Thus, it is helpful for us to screen effective ACNs carriers from multiple protein sources by computational methods.