Abstract The interactions between six anthocyans (cyanidin-3-O-glucoside, delphinidin-3-O-glucoside, malvidin-3-O-glucoside, cyanidin-3-O-rutinoside, delphinidin-3-O-rutinoside, malvidin-3-O-rutinoside) and cyclodextrins were investigated by means of computational techniques. Four different structures of the aforementioned anthocyans were considered, as a result of the dependence structure – pH value (flavylium cations in acidic medium, hemiketals in neutral solutions and two tautomeric quinones in alkaline environment). The results outlined that the anthocyanidin-3-O-rutinoside are favored for the obtaining of inclusion complexes with the cyclodextrins, mostly due to the larger number of OH groups involved in the formation of hydrogen bonds. For all the four types of structures, best results have been obtained for β- and γ-cyclodextrins.

中文翻译：

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花青素与环糊精相互作用的计算研究

摘要 六种花青素（cyanidin-3-O-glucoside, delphinidin-3-O-glucoside, malvidin-3-O-glucoside, cyanidin-3-O-rutinoside, delphinidin-3-O-rutinoside, malvidin-3 -O-芸香苷）和环糊精通过计算技术进行了研究。由于依赖结构 - pH 值（酸性介质中的黄酮阳离子、中性溶液中的半缩酮和碱性环境中的两个互变异构醌），上述花青素的四种不同结构被考虑在内。结果概述了花青素-3-O-芸香苷有利于获得与环糊精的包合物，主要是由于参与氢键形成的羟基数量较多。对于所有四种类型的结构，β-和γ-环糊精都获得了最佳结果。