Open AccessQuantum-chemical investigation of interactions in supramolecular systems: cholesterol - bile acids - silica in aqueous solutions
Author(s) -
Olesya Kazakova,
AUTHOR_ID
Publication year - 2021
Publication title -
poverhnostʹ
Language(s) - English
Resource type - Journals
eISSN - 2617-5983
pISSN - 2617-5975
DOI - 10.15407/surface.2021.13.039
Subject(s) - adsorption , aqueous solution , solvation , chemistry , gibbs free energy , supramolecular chemistry , cholesterol , molecule , micelle , inorganic chemistry , organic chemistry , thermodynamics , biochemistry , physics
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.