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Solvate Formation of Bis(demethoxy)curcumin: Crystal Structure Analyses and Stability Investigations
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-12-17 00:00:00 , DOI: 10.1021/acs.cgd.8b01425 Lina Yuan 1 , Elena Horosanskaia 1 , Felix Engelhardt 2 , Frank T. Edelmann 2 , Nicolas Couvrat 3 , Morgane Sanselme 3 , Yohann Cartigny 3 , Gérard Coquerel 3 , Andreas Seidel-Morgenstern 1 , Heike Lorenz 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-12-17 00:00:00 , DOI: 10.1021/acs.cgd.8b01425 Lina Yuan 1 , Elena Horosanskaia 1 , Felix Engelhardt 2 , Frank T. Edelmann 2 , Nicolas Couvrat 3 , Morgane Sanselme 3 , Yohann Cartigny 3 , Gérard Coquerel 3 , Andreas Seidel-Morgenstern 1 , Heike Lorenz 1
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Bis(demethoxy)curcumin (BDMC), extracted from rhizomes of the traditional herb Curcuma longa, has revealed a wide range of medicinal applications, such as antimicrobial and anticarcinogenic. Pure BDMC was obtained by recrystallization from ethanol and three BDMC solvates were identified with acetone, methanol, and isopropanol. The crystal structures of pure BDMC and the solvates were resolved by single crystal X-ray diffraction. Analyses of the crystal structures and calculations of crystal packing efficiencies revealed that pure BDMC is efficiently packed. The solvents involved are not utilized to fill the void spaces in the crystal structures, but to provide effective intermolecular interactions. The stoichiometry of the three solvates obtained from single crystal data is 1:1, which is in good agreement with the gravimetric analyses. Furthermore, the desolvation process and the stability of the solvates were investigated by various analytical techniques including X-ray diffraction, differential scanning calorimetry, thermogravimetric analyses, hot-stage microscopy, and dynamic vapor sorption. Results show that the methanol solvate is more stable compared to the acetone and isopropanol solvates attributed to the strong hydrogen bonding network. Moreover, the desolvation process of the three solvates proceeds through a destructive–reconstructive mechanism.
中文翻译：
双（去甲氧基）姜黄素的溶剂化物形成：晶体结构分析和稳定性研究
双（去甲氧基）姜黄素（BDMC），从传统草药姜黄的根茎中提取，已经揭示了广泛的医学应用，例如抗微生物剂和抗癌药。通过从乙醇中重结晶获得纯的BDMC，并用丙酮，甲醇和异丙醇鉴定出三种BDMC溶剂化物。通过单晶X射线衍射解析纯BDMC和溶剂化物的晶体结构。对晶体结构的分析和晶体堆积效率的计算表明，纯BDMC被有效地堆积。所涉及的溶剂不用于填充晶体结构中的空隙空间，而是用于提供有效的分子间相互作用。从单晶数据获得的三种溶剂化物的化学计量比为1：1，这与重量分析非常吻合。此外，通过各种分析技术，包括X射线衍射，差示扫描量热法，热重分析，热台显微镜和动态气相吸附，研究了溶剂化过程和溶剂化物的稳定性。结果表明，与丙酮和异丙醇溶剂化物相比，甲醇溶剂化物更稳定，这归因于强大的氢键网络。此外，这三种溶剂化物的去溶剂化过程是通过破坏-重建机制进行的。
更新日期：2018-12-17
中文翻译：
双（去甲氧基）姜黄素的溶剂化物形成：晶体结构分析和稳定性研究
双（去甲氧基）姜黄素（BDMC），从传统草药姜黄的根茎中提取，已经揭示了广泛的医学应用，例如抗微生物剂和抗癌药。通过从乙醇中重结晶获得纯的BDMC，并用丙酮，甲醇和异丙醇鉴定出三种BDMC溶剂化物。通过单晶X射线衍射解析纯BDMC和溶剂化物的晶体结构。对晶体结构的分析和晶体堆积效率的计算表明，纯BDMC被有效地堆积。所涉及的溶剂不用于填充晶体结构中的空隙空间，而是用于提供有效的分子间相互作用。从单晶数据获得的三种溶剂化物的化学计量比为1：1，这与重量分析非常吻合。此外，通过各种分析技术，包括X射线衍射，差示扫描量热法，热重分析，热台显微镜和动态气相吸附，研究了溶剂化过程和溶剂化物的稳定性。结果表明，与丙酮和异丙醇溶剂化物相比，甲醇溶剂化物更稳定，这归因于强大的氢键网络。此外，这三种溶剂化物的去溶剂化过程是通过破坏-重建机制进行的。
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