Structure of small associates of glycyrrhizic acid with cholesterol in aqueous solution: Molecular dynamics simulation


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In a recent work by Zelikman et al.(J. Struct. Chem., 2015, 56(1)), the molecular dynamics simulation of dimers of glycyrrhizic acid (GA) arising from the spontaneous collision of two GA molecules in water is performed. Several relatively stable dimer structures are found, and when a cholesterol molecule is inserted, associates are observed constituting a GA dimer with a cholesterol molecule “stuck” to it. Here, we simulate the associates consisting of three and four GA molecules and a cholesterol molecule. It appears that the cholesterol molecule, as a rule, also locates at the surface of the GA associate. Therewith, the trimers do not form any clear characteristic structures, as dimers do, and the tetramers can be two stuck dimers.

作者简介

M. Zelikman

Novosibirsk National Research State University

Email: nikmed@kinetics.nsc.ru
俄罗斯联邦, Novosibirsk

A. Kim

Novosibirsk National Research State University; Voevodskii Institute of Chemical Kinetics and Combustion, Siberian Branch

Email: nikmed@kinetics.nsc.ru
俄罗斯联邦, Novosibirsk; Novosibirsk

N. Medvedev

Novosibirsk National Research State University; Voevodskii Institute of Chemical Kinetics and Combustion, Siberian Branch

编辑信件的主要联系方式.
Email: nikmed@kinetics.nsc.ru
俄罗斯联邦, Novosibirsk; Novosibirsk

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