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Journal of Structural Chemistry

2016 year, number 5

Structure of Small Associates of Glycyrrhizic Acid with Cholesterol in an Aqueous Solution: Molecular Dynamics Simulation

M.V. Zelikman1, A.V. Kim1,2, N.N. Medvedev1,2
1Novosibirsk National Research State University, Novosibirsk, Russia
2Voevodskii Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: молекулярно-динамическое моделирование, водные растворы, глицирризиновая кислота, холестерин, структура ассоциатов, механизм гость-хозяин, molecular dynamics simulation, aqueous solutions, glycyrrhizic acid, cholesterol, structure of associates, guest-host mechanism


In a recent work by Zelikman et al.(J. Struct. Chem., 2015, 56(1)), the molecular dynamics simulation of dimers of glycyrrhizic acid (GA), which arise 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 that constitute 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, is also located at the surface of the GA associate. Therewith, trimers do not form any clear characteristic structures, as dimers do, and tetramers can be two stuck dimers.