MODELLING OF BONDING ENERGY IN THE GLYCOSIDES OF QUERCETIN AND ANOMERS OF D-GLUCOPYRANOSE AND L-RHAMNOPYRANOSE
S. G. MAMYLOV, O. I. LOMOVSKY
Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia
Keywords: кверцетин, D-глюкопираноза, L-рамнопираноза, гликозиды, энергия системы, quercetin, D-glucopyranose, L-rhamnopyranose, glycosides, reaction energy
Pages: 279-282
Abstract
The structures of glycosides formed in the interaction of polyphenolic compound quercetin as a model aglycon with a carbohydrate anomer, by the examples of D-glucopyranose and L-rhamnopyranose, were considered by means of computer modelling. The probability for the simulated structures to exist was estimated relying on bonding energy (as a change in the system energy) for different versions of aglycon binding to carbohydrate. A preferable type of the formed structures is bidning between 3,5,7-hydroxyl group of quercetin with 1,4,6hydroxyl groups of D-glucopyranose or 1,2,4-hydroxyl groups of L-rhamnopyranose.
DOI: 10.15372/CSD2019139
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