Study on the interaction between catechin and cholesterol by the density functional theory

Open Chemistry

Liu Wei¹  Xu Jing¹  Chen Junlang¹  Zheng Kaiwen¹  Guo Kai¹  Chen Liang¹  Xu Can² 

[1] Department of Optical Engineering, Zhejiang A&F University, Lin’an 311300, China;Key Lab for Magnetism and Magnetic Materials of Ministry of Education, Lanzhou University, Lanzhou 730000, China;

关键词: catechin;    cholesterol-lowering;    density functional theory;    micelle;   

DOI  :  10.1515/chem-2020-0038

来源: DOAJ

【 摘 要 】

Catechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

【 授权许可】

Unknown