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Journal of Structural Chemistry

2017 year, number 2


A. V. Anikeenko1,2, M. V. Zelikman1,2, E. D. Kadtsyn1,2, N. N. Medvedev1,2
1Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: молекулярно-динамическое моделирование, водные растворы, глицирризиновая кислота, холестерин, метанол, структура ассоциатов


There are experimental evidences that in the methanol solution of glycyrrhizic acid (GA) and cholesterol in methanol, 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, on the contrary to aqueous solutions, GA in methanol does not form small stable clusters, including 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.