TY - JOUR

T1 - Simulation of glycyrrhizic acid associates with cholesterol in methanol

AU - Anikeenko, A. V.

AU - Zelikman, M. V.

AU - Kadtsyn, E. D.

AU - Medvedev, N. N.

PY - 2017/3/1

Y1 - 2017/3/1

N2 - There are experimental evidences that in the methanol solution of glycyrrhizic acid (GA) and cholesterol, the cholesterol molecules have two different types of the environment. One corresponds to free molecules and another corresponds to the molecules associated with GA. However, the nature of these associates remains unclear. The all-atom molecular dynamics simulation of GA solutions in methanol is performed. It is shown that, contrary to aqueous solutions, GA in methanol does not form small stable clusters, even in the presence of cholesterol. The arising associates do not have distinct structures and exist for no longer than dozens of nanoseconds. The concentrations of these clusters and their stability constants are estimated. It is necessary to assume the existence of larger-scale associates to explain the experimental data.

AB - There are experimental evidences that in the methanol solution of glycyrrhizic acid (GA) and cholesterol, the cholesterol molecules have two different types of the environment. One corresponds to free molecules and another corresponds to the molecules associated with GA. However, the nature of these associates remains unclear. The all-atom molecular dynamics simulation of GA solutions in methanol is performed. It is shown that, contrary to aqueous solutions, GA in methanol does not form small stable clusters, even in the presence of cholesterol. The arising associates do not have distinct structures and exist for no longer than dozens of nanoseconds. The concentrations of these clusters and their stability constants are estimated. It is necessary to assume the existence of larger-scale associates to explain the experimental data.

KW - aqueous solutions

KW - cholesterol

KW - glycyrrhizic acid

KW - methanol

KW - molecular dynamics simulation

KW - structure of associates

UR - http://www.scopus.com/inward/record.url?scp=85019653770&partnerID=8YFLogxK

U2 - 10.1134/S002247661702007X

DO - 10.1134/S002247661702007X

M3 - Article

AN - SCOPUS:85019653770

VL - 58

SP - 268

EP - 275

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 2

ER -