A systematic study of solvent effect on the crystal habit of dirithromycin solvates by computer simulation

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• 作者：Zuozhong Liang ; Qinhua Yi ; Wei Wang ; Xianglong Han ; Jianfeng Chen ; Yuan Le ; Jiexin Wang ; Chunyu Xue ; Hong Zhao
• 关键词：Dirithromycin ; Crystal habit ; Solvent effect ; Molecular dynamics (MD) ; Modified attachment energy (AE)
• 刊名：Computers and Chemical Engineering
• 出版年：5 March, 2014
• 年：2014
• 卷：62
• 期：Complete
• 页码：56-61
• 全文大小：1679 K

文摘

The crystal habits of five dirithromycin solvates were employed to unravel the solvent effect by using the modified attachment energy (AE) model. Solvents with different polarity and hydrogen bond donor/acceptor ability (acetone, 1-propanol, acetonitrile, water and cyclohexane) were studied. The good consistency between experimental results and predictions confirmed the applicability of modified AE model. Simulation results showed that all solvates underwent a change in morphological importance (MI) of crystal faces except for the cyclohexane trisolvate. A detailed analysis of the results indicated that the polar solvent had a stronger interaction with crystal face than the non-polar solvent due to the formation of hydrogen bond. Furthermore, crystals with similar structure in different solvents exhibited different aspect ratios. The computer-aided study approach in this work could be helpful to control the morphology of crystal by tailor-made solvents or additives.