Conformational search and density functional theory calculations were performed to find the most stable conformation with the lowest complexation energy (−129.66 kJ/mol). Dispersion energy from van der Waals (−283.31 kJ/mol) contributed greatly on total bonding energy (−204.72 kJ/mol). The bond lengths of hydrogen bonds (O127⋅⋅⋅H221 and O220⋅⋅⋅H107) were 1.77 and 1.62 Å, respectively. Van der Waals and hydrogen bonds were necessary to drive spontaneous formation and maintain the stability of inclusion complex. This study revealed a deep insight into the formation mechanism of cholesterol/β-CD inclusion complex using computational and experimental approaches, providing theoretical basis for the removal of cholesterol from hydrocolloid-containing systems.
Yunxiang Dai, Jinfeng Zhong, Jiaqi Li, Xiong Liu, Yonghua Wang, Xiaoli Qin (2022) Interaction mechanism of cholesterol/β-cyclodextrin complexation by combined experimental and computational approaches,
Food Hydrocolloids 130, 107725, https://doi.org/10.1016/j.foodhyd.2022.107725.