The aim of the presented work is the comparison of aqueous and 1-octanol solubilities of different acyclovir derivatives and their hydroxypropyl-β-cyclodextrin inclusion complexes. The solubility measurements were carried out at different temperatures over the range 25–45 °C using water, 1-octanol, water saturated with 1-octanol, 1-octanol saturated with water, buffered aqueous solutions (pH = 5.5 and 7.0) and buffered aqueous solutions containing cyclodextrin as solvents. The aqueous solubilities of the compounds are very low but may be enhanced by complexation with hydroxypropyl-β-cyclodextrin, especially if the acyclovir derivatives have aromatic groups which may be included in the cyclodextrin cavity. The values of 1-octanol–water partition coefficients of acyclovir derivatives, obtained using extraction experiments, showed a similar sequence as the solubility results in 1-octanol. Additionally, some molecular mechanics and molecular dynamic calculations were performed to determine optimized structures of acyclovir derivative complexes with β-cyclodextrin treated as a model.

中文翻译：

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阿昔洛韦衍生物及其与羟丙基-β-环糊精的配合物在水中和 1-辛醇的溶解度以及液-液分布的比较

本工作的目的是比较不同阿昔洛韦衍生物及其羟丙基-β-环糊精包合物的水溶解度和 1-辛醇溶解度。溶解度测量在 25–45 °C 范围内的不同温度下进行，使用水、1-辛醇、1-辛醇饱和水、1-辛醇饱和水、缓冲水溶液（pH = 5.5 和 7.0）和缓冲溶液以环糊精为溶剂的水溶液。化合物的水溶性非常低，但可通过与羟丙基-β-环糊精络合而增强，特别是如果阿昔洛韦衍生物具有可包含在环糊精腔中的芳族基团。使用提取实验获得的阿昔洛韦衍生物的 1-辛醇-水分配系数值，显示出与在 1-辛醇中的溶解度结果相似的顺序。此外，还进行了一些分子力学和分子动力学计算，以确定以 β-环糊精为模型的阿昔洛韦衍生物复合物的优化结构。