Molecular docking and dynamic insights on the adsorption effects of soy hull polysaccharides on bile acids

Summary Molecular docking is a powerful tool that visualises interactions between receptors and ligands. This technique and experimental studies were used to explore the adsorption effects of soy hull polysaccharides (SHP) on bile acids (BAs). Docking sites and interactions between SHP and six BAs (deoxycholic acid, lycholic acid, taurine cholic acid, chenodeoxycholic acid, glycocholic acid and glycodesoxycholic acid) were identified by molecular docking. The docking sites were mainly O and H atoms, and interaction forces were mainly facilitated by hydrogen bonds and hydrophobic interactions, with hydrogen bonds being the main bond type. BAs‐binding studies, Fourier‐transform infrared spectroscopy and zeta potential results showed that hydrogen bonding was the main force mediating SHP and BAs adsorption. The hydrogen bonding was positively proportional to the adsorption capacity of BAs and negatively proportional to the absolute value of zeta potential. The molecular dynamic simulation of glycocholic acid and SHP was also performed. Hydrogen bond spacing and root mean square deviation analyses indicated that the glycocholic acid and SHP combination was stable. This study has the significance of preventing cardiovascular diseases by revealing the adsorption effects of SHP on bile acids BAs.