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Cocrystal Ternary Phase Diagrams from Density Functional Theory and Solvation Thermodynamics

机译：密度函数理论与求解热力学的共晶三元相图

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Several solid-liquid ternary phase diagrams consisting of an active ingredient, an excipient (coformer), and a solvent have been computed by means of density functional theory and COSMO-RS solvation thermodynamics. In all these ternary systems, cocrystal formation occurs; furthermore, the active ingredient and coformer are capable of forming strong, concerted hydrogen bonds in solution. The formation of such exceptionally strong bonds in solution has been taken into account by the introduction of an additional binary interaction parameter. This approach leads to a good agreement with experimental data using a minimum set of fit parameters. Quantum-chemically computed interaction enthalpies between solutes are of similar magnitude as the optimized interaction parameters and computed free energies in solution corroborate the existence of a significant population of aggregated drug-coformer complexes. The outlined procedure provides detailed insights into solvation and solubility enhancement effects at the molecular level. Those findings may be of use for example for solvent screening applications for ternary systems in order to support pharmaceutical process development work.
机译：通过密度泛函理论和COSMO-RS溶剂化热力学来计算由活性成分，赋形剂（COFORMER）和溶剂组成的几种固体液体三元相图。在所有这些三元体系中，发生Cocrystal形成;此外，活性成分和共焦型能够在溶液中形成强齐全的氢键。通过引入额外的二进制交互参数，已经考虑了在解决方案中进行这种异常强键的形成。这种方法导致使用最小拟合参数的实验数据吻合良好。溶质之间的量子化学计算的相互作用焓与溶液中的优化相互作用参数和计算机的无功能确认占聚集药物 - 联合体复合物的显着群体相似的幅度。所述概述程序提供了对分子水平的溶剂化和溶解度增强效应的详细洞察。这些发现可以用于例如适用于三元系统的溶剂筛选应用，以支持药物过程开发工作。

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