Molecular docking studies and physicochemical properties on the interaction of xanthone with whey protein (β-lactoglobulin and α-lactalbumin)

Abstract

Abstract Whey protein (WP) is a good encapsulating material of food applications and can act as a delivery vehicle for bioactive compounds, including xanthone. The objective of this research is to analyze the interaction of WP with xanthone using molecular modeling and investigate the effect of whey protein at different concentration of xanthone (0.025%; 0.05% and 0.1% (v/v) ) on emulsion stability, antioxidant, and chemical structure by FTIR (Fourier Transform Infrared). Each treatment was replicated four times. The docking studies were performed with Programme Autodock Vina PyRx 0.8. Molecular docking studies revealed that interaction of xanthone and whey protein are stabilized by hydrogen bonds, hydrophobic interaction, and van der walls bond. The different concentrations of xanthone gave a highly significant effect on emulsion stability and didn’t give a significant difference between the three treatments on antioxidant activity. FTIR result showed that wave numbers 690-900 and 3010-3100 cm-1 indicate the presence of CH groups and 1500-1600 cm-1 which may indicate the presence of C = C aromatic ring groups, respectively. The highest emulsion stability was at 0.1% with 99.23%. The highest antioxidant was at 0.1% with 86.40%.