预测和观察由溶剂纳入多元组件晶体引起的同结构性
Aurora J Cruz Cabeza1, Graeme M Day, W D Samuel Motherwell
1The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK.
Journal of the American Chemical Society
|November 9, 2006
概括
计算方法预测了carbamazepine及其用乙酸的二衍生物的晶体结构. 意想不到的是,这些独特的分子形成了同态共晶,揭示了新的制药可能性.
科学领域:
- 制药科学 制药科学
- 晶体学 晶体学是指结晶学.
- 计算化学的计算化学
背景情况:
- 碳二的晶体结构已知,但其10.11-二衍生物缺乏结构数据.
- 预测制药联合晶体结构对于药物开发至关重要.
研究的目的:
- 通过计算预测卡巴马泽及其10.11-二衍生物与酸复合的晶体结构.
- 为了研究同态共晶形成的潜力.
主要方法:
- 在晶体结构预测使用计算建模.
- 对生成的晶体结构进行同态度分析.
主要成果:
- 成功地预测了可信的晶体结构,无论是卡巴马泽酸及其二衍生物-酸共晶体.
- 尽管原始药物分子存在显著差异,但结果的共同晶体被发现是异形的.
- 通过将酸纳入晶格中来实现同态性.
结论:
- 计算方法对于预测制药联合晶体结构是有效的,即使对于新型化合物.
- 乙酸可以诱导结构不相似的制药分子的共同晶体的同态性.
- 这些发现为设计具有量身定制性质的固态形式的药品提供了新的途径.
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