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Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-07-22 , DOI: 10.1107/s2052520620007362 German Perlovich 1
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-07-22 , DOI: 10.1107/s2052520620007362 German Perlovich 1
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Based on the review of the literature results the database of the fusion temperatures of two‐component molecular crystals (1947 co‐crystals) and individual components thereof was built up. To improve the design of co‐crystals with predictable melting temperatures, the correlation equations connecting co‐crystals and individual components melting points were deduced. These correlations were discovered for 18 co‐crystals of different stoichiometric compositions. The correlation coefficients were analysed, and the conclusions about the main/determinative and slave components of a co‐crystal were made. The comparative analysis of the melting points of co‐crystals composed from the same components but with different stoichiometry showed a co‐crystal melting temperature growth when increasing the content of a high‐melting component. The differences in the melting temperatures were determined and discussed for the following: (a) monotropic polymorphic forms, (b) two‐component crystals with the same composition and different stoichiometry, and (c) two‐component crystals based on racemates and enantiomers. The database analysis revealed the active pharmaceutical ingredients (APIs) and co‐formers (CFs) more particularly used for co‐crystal design. The approach based on an efficacy parameter allowing the prediction of co‐crystals with melting points lower than those of individual compounds was developed.
中文翻译：
一成分和二成分分子晶体的熔点是合理设计药物系统的有效特征。
根据文献结果，建立了两组分分子晶体（1947共晶体）及其各个组分的熔融温度数据库。为了改善可预测熔点的共晶设计，推导了连接共晶和各个组分熔点的相关方程。在不同化学计量组成的18个共晶体中发现了这些相关性。分析了相关系数，并得出了关于共晶体的主要/确定成分和从属成分的结论。对由相同组分组成但化学计量不同的共晶体的熔点进行的比较分析表明，当增加高熔点组分的含量时，共晶体的熔融温度会升高。a）单向多晶型，（b）具有相同组成和不同化学计量的两组分晶体，以及（c）基于外消旋体和对映异构体的两组分晶体。数据库分析显示，活性药物成分（API）和共形成物（CF）更特别用于共晶设计。开发了一种基于功效参数的方法，该方法可以预测熔点低于单个化合物熔点的共晶体。
更新日期：2020-07-22
中文翻译：
一成分和二成分分子晶体的熔点是合理设计药物系统的有效特征。
根据文献结果，建立了两组分分子晶体（1947共晶体）及其各个组分的熔融温度数据库。为了改善可预测熔点的共晶设计，推导了连接共晶和各个组分熔点的相关方程。在不同化学计量组成的18个共晶体中发现了这些相关性。分析了相关系数，并得出了关于共晶体的主要/确定成分和从属成分的结论。对由相同组分组成但化学计量不同的共晶体的熔点进行的比较分析表明，当增加高熔点组分的含量时，共晶体的熔融温度会升高。a）单向多晶型，（b）具有相同组成和不同化学计量的两组分晶体，以及（c）基于外消旋体和对映异构体的两组分晶体。数据库分析显示，活性药物成分（API）和共形成物（CF）更特别用于共晶设计。开发了一种基于功效参数的方法，该方法可以预测熔点低于单个化合物熔点的共晶体。
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