Structure of dimers of glycyrrhizic acid in water and their complexes with cholesterol: Molecular dynamics simulation

Abstract

The molecular dynamics simulation of dimers of glycyrrhizic acid (GA) arising from the spontaneous meeting of two GA molecules in water is performed. Shown that the molecules in the dimer are quite close to each other, there is no place between them where another molecule (including water molecule) could fit. The relatively stable structures of dimers are found, which are characterized by the specific values of angles between the terpene skeletons of GA molecules and sugar ends. Due to thermal motion, the spontaneous transitions between these structures occur. The insertion of a molecule of cholesterol in the solution showed that the associates formed from two GA molecules and one cholesterol molecule are, as a rule, one of stable GA dimers with the attached cholesterol molecule.