Квантово-хімічне дослідження взаємодій в супрамолекулярних системах: холестерин - жовчні кислоти - кремнезем у водних розчинах

• Дата: 2021
• Автор: Казакова , О.О.
• Формат: Стаття
• Мова: Українська
• Опубліковано: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2021
• Теми: кремнезем; триметилсилільні групи; холестерин; жовчні кислоти; адсорбція; сольватація; вільні енергії Гіббса
• Онлайн доступ: https://surfacezbir.com.ua/index.php/surface/article/view/723
• Назва журналу: Surface

Hypercholesterolemia significantly increases the risk of myocardial infarction associated with COVID-19. Along with pharmacological treatment, the possibility of the excretion of excess cholesterol from an organism by adsorption is also of great interest. The interaction of cholesterol with the surface of partially hydrophobized silica in aqueous solutions of bile acids was investigated by the PM7 method using the COSMO (COnductor-like Screening MOdel) solvation model. The distribution of electrostatic and hydrophobic potentials of molecules and complexes was calculated. The values of free Gibbs energy adsorption of bile acids on the surface of silica correlate with the distribution coefficients in the n-octanol-water system. The energy of interaction of cholesterol with bile acids affects its adsorption on silica. The stronger the bond of cholesterol with the molecules of bile acids, the less it is released from the primary micelles in solution and adsorbed on the surface.