Simulation of glycyrrhizic acid associates with cholesterol in methanol
| Autor: | A. V. Anikeenko, Nikolai N. Medvedev, M. V. Zelikman, E. D. Kadtsyn |
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| Rok vydání: | 2017 |
| Předmět: |
Aqueous solution
010304 chemical physics Stereochemistry Cholesterol 010402 general chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry chemistry.chemical_compound Molecular dynamics chemistry Computational chemistry 0103 physical sciences Materials Chemistry Molecule Methanol Physical and Theoretical Chemistry |
| Zdroj: | Journal of Structural Chemistry. 58:268-275 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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