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Cocrystals of Pentoxifylline: In Silico and Experimental Screening

机译：己酮可可碱的共晶体：计算机模拟和实验筛选

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摘要

To obtain new cryastal forms with altered physicochemical properties and to get insight into the driving forces guiding cocrystallization, we performed experimental and in silico screening of pentoxifylline with 11 pharmaceutically acceptable organic adds. Neat grinding, liquid-assisted grinding, and slow solvent evaporation were used to obtain cocrystals of pentoxifylline. The free energy of experimental and hypothetical crystal structures have been calculated using the FlexCryst program. Three cocrystals of pentoxifylline with aspirin, salicylic acid, and benzoic acid in a 1:1 molar ratio have been obtained and characterized by physical methods. The experimental and in silico results were found to match very well. Strong correlation between melting points of pentoxifylline cocrystals and co-formers has been detected. A significant decrease in solubility of pentoxifylline cocrystals as compared to pure pentoxifylline was observed.
机译：为了获得具有改变的理化性质的新的结晶形式，并深入了解引导共结晶的驱动力，我们进行了实验和计算机模拟的己酮可可碱的有机筛选，并筛选了11种可药用的有机物。使用整洁研磨，液体辅助研磨和缓慢的溶剂蒸发来获得己酮可可碱的共晶体。实验和假设晶体结构的自由能已使用FlexCryst程序进行了计算。己酮可可碱与阿司匹林，水杨酸和苯甲酸的摩尔比为1：1的三个共晶体已获得并通过物理方法进行了表征。实验结果和计算机模拟结果非常匹配。已检测到己酮可可碱共晶体和共形成物的熔点之间具有很强的相关性。与纯己酮可可碱相比，己酮可可碱共晶体的溶解度显着降低。

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