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Polymorphs of daidzein and intermolecular interaction effect on solution crystallization
CrystEngComm ( IF 2.6 ) Pub Date : 2017-10-27 00:00:00 , DOI: 10.1039/c7ce01716b Lina Jia 1, 2, 3, 4, 5 , Shijie Xu 1, 2, 3, 4, 5 , Shiyuan Liu 1, 2, 3, 4, 5 , Shichao Du 1, 2, 3, 4, 5 , Songgu Wu 1, 2, 3, 4, 5 , Junbo Gong 1, 2, 3, 4, 5
CrystEngComm ( IF 2.6 ) Pub Date : 2017-10-27 00:00:00 , DOI: 10.1039/c7ce01716b Lina Jia 1, 2, 3, 4, 5 , Shijie Xu 1, 2, 3, 4, 5 , Shiyuan Liu 1, 2, 3, 4, 5 , Shichao Du 1, 2, 3, 4, 5 , Songgu Wu 1, 2, 3, 4, 5 , Junbo Gong 1, 2, 3, 4, 5
Affiliation
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Daidzein (DAID), known as a phytoestrogen, is an important bioactive flavonoid isolated from soybean and pueraria. However, its poor solubility and low dissolution rate limit its clinical application. With the aim of finding a form with fit-for-purpose physicochemical properties, a comprehensive solid-state screening experiment was performed. As a result, three polymorphs were discovered and the single crystal structure of stable form II was revealed for the first time. Form II was obtained in solvents with high β and π* values, while form III was produced under opposite conditions. To clarify this phenomenon, intermolecular interactions were investigated through single crystal structure analysis, solvent property analysis and computational methods. The results demonstrated that the compact arrangement of DAID and the solvents used played a critical role in solution crystallization. Moreover, the physicochemical properties of these three polymorphs were fully characterized, and the powder dissolution behavior was determined in pure water and pH 1.2 and pH 6.8 buffer solutions. The newly discovered form II exhibited better thermal stability, lower moisture sorption and faster dissolution rate compared with the other forms.
中文翻译：
大豆苷元的多晶型及分子间相互作用对溶液结晶的影响
大豆黄酮（DAID），被称为植物雌激素，是一种重要的生物活性类黄酮，从大豆和葛根中分离出来。但是，其溶解性差和溶解度低限制了其临床应用。为了找到具有适合目的理化性质的形式，进行了全面的固态筛选实验。结果，发现了三个多晶型物，并且首次揭示了稳定形式II的单晶结构。在高β和π的溶剂中获得晶型II*值，而形式III是在相反条件下产生的。为了澄清这种现象，通过单晶结构分析，溶剂性质分析和计算方法研究了分子间的相互作用。结果表明，DAID和所用溶剂的紧凑排列在溶液结晶中起关键作用。此外，对这三种多晶型物的理化性质进行了充分表征，并在纯水，pH 1.2和pH 6.8缓冲溶液中测定了粉末的溶解行为。与其他形式相比，新发现的形式II表现出更好的热稳定性，更低的吸湿性和更快的溶解速率。
更新日期：2017-11-15
中文翻译：
大豆苷元的多晶型及分子间相互作用对溶液结晶的影响
大豆黄酮（DAID），被称为植物雌激素，是一种重要的生物活性类黄酮，从大豆和葛根中分离出来。但是，其溶解性差和溶解度低限制了其临床应用。为了找到具有适合目的理化性质的形式，进行了全面的固态筛选实验。结果，发现了三个多晶型物，并且首次揭示了稳定形式II的单晶结构。在高β和π的溶剂中获得晶型II*值，而形式III是在相反条件下产生的。为了澄清这种现象，通过单晶结构分析，溶剂性质分析和计算方法研究了分子间的相互作用。结果表明，DAID和所用溶剂的紧凑排列在溶液结晶中起关键作用。此外，对这三种多晶型物的理化性质进行了充分表征，并在纯水，pH 1.2和pH 6.8缓冲溶液中测定了粉末的溶解行为。与其他形式相比，新发现的形式II表现出更好的热稳定性，更低的吸湿性和更快的溶解速率。
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