Khandavilli U B Rao, Lusi Matteo, Frawley Patrick J
Synthesis and Solid State Pharmaceutical Centre (SSPC), University of Limerick, Limerick, Ireland.
Department of Chemical Science and Bernal Institute, University of Limerick, Limerick, Ireland.
IUCrJ. 2019 May 22;6(Pt 4):630-634. doi: 10.1107/S2052252519004755. eCollection 2019 Jul 1.
The investigation of mechanical properties in molecular crystals is emerging as a novel area of interest in crystal engineering. Indeed, good mechanical properties are required to manufacture pharmaceutical and technologically relevant substances into usable products. In such endeavour, bendable single crystals help to correlate microscopic structure to macroscopic properties for potential design. The hydrate forms of two anticonvulsant zwitterionic drugs, Pregabalin and Gabapentin, are two examples of crystalline materials that show macroscopic plasticity. The direct comparison of these structures with those of their anhydrous counterparts, which are brittle, suggests that the presence of water is critical for plasticity. In contrast, structural features such as molecular packing and anisotropic distribution of strong and weak interactions seem less important.
分子晶体力学性能的研究正成为晶体工程中一个新的关注领域。事实上，要将药物和技术相关物质制成可用产品，需要良好的力学性能。在这种努力中，可弯曲的单晶有助于将微观结构与宏观性能关联起来，以进行潜在的设计。两种抗惊厥两性离子药物普瑞巴林和加巴喷丁的水合物形式，是显示宏观可塑性的晶体材料的两个例子。将这些结构与其无水对应物（无水对应物很脆）的结构直接比较表明，水的存在对可塑性至关重要。相比之下，诸如分子堆积以及强弱相互作用的各向异性分布等结构特征似乎不太重要。
