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通过结晶结构预测的共晶合成

Yuriy A Abramov^1,2, Luca Iuzzolino³, Yingdi Jin⁴

¹XtalPi Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.

Molecular pharmaceutics

|June 6, 2023

概括

晶体结构预测 (CSP) 准确地确定了候选药物MK-8876和三醇中间体的共晶体. 这种计算方法有助于发现具有改善药物性能的新型固体形式.

科学领域:

固态化学固态化学
计算材料科学计算材料科学
制药发展制药发展

背景情况:

晶体结构预测 (CSP) 对于识别活性药物成分的固体形式至关重要.
了解共晶形成对于优化药物特性至关重要.

研究的目的:

采用CSP来预测MK-8876和一个三醇中间体的共晶共构体.
探索固体形式的景观,并识别具有增强性质的新型共晶体.

主要方法:

利用基于CSP的共同晶体预测方法来对潜在的共同形成物进行排名.
对MK-8876进行了回顾性CSP和对三试进行了前性选.
应用了对相对结晶倾向和自由能量景观分析的计算有限温度校正.

主要成果:

CSP成功地预测了MK-8876.6的已知雄性酸共晶.
CSP确定了三-1,4-diazabicyclo[2.2.2]octane (DABCO) 合晶为排名第一,三-l-proline为排名第二.
三醇-l-烯合晶体是通过实验获得的,显示了更好的点和光.

结论:

在制药开发中,CSP是用于共晶查和预测的有效工具.
三醇-l-氨酸共晶体代表了对伊斯拉特拉维尔合成的有希望的替代固体形式.
计算方法加快了发现具有理想物理化学特性的固体形式的速度.

关键词:

协同晶体协同晶体是一个晶体结构预测和预测固态化学固态化学

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