Mechanical Deformation Chemistry of Crystals: Designing Mechanical Performance
Mechanical Deformation Chemistry of Crystals: Designing Mechanical Performance
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晶体的机械变形化学：设计机械性能
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
C. Malla Reddy
中科院分区：
文献类型：
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作者：
C. Malla Reddy
晶体工程方法可用于理解、预测和设计活性药物成分（API）的机械性能，以改善其在生产各个阶段的性能。例如，了解结构、机械性能和粉末压制之间的相关性将允许预测和设计原料药的粉末压片性。最近提出了一种实现机械柔性塑性和弹性分子晶体的设计方法。这涉及通过产生不同的非干扰弱相互作用（例如货车德瓦尔斯（vdW）、π堆积和氢键）将活性滑移面（具有最小的粗糙度）引入晶体结构中。通过分析所报道的塑性柔性晶体的晶体结构，可以假设球形疏水基团将通过形状互补性（形状互补子）组装以可靠地形成低能滑移面。由于这些基团不干扰π-堆叠或氢键键合基团，它们可以以可预测的方式堆积，从而形成滑移面以促进机械柔性，如在一系列萘二酰亚胺衍生物中成功证明的。这些研究可以通过设计来制备奇异的塑性晶体，并通过这种设计来展示使用软相互作用来调节有序分子材料的机械行为的潜力。在药用固体的背景下，这一新兴领域的前景和后果作出评论。
Crystal engineering approaches can be useful to understand, predict and design mechanical properties of the active pharmaceutical ingredients (APIs) for their improved performance in various stages of production. For example, the understanding of correlation among structure, mechanical property and powder compaction would allow prediction and design of powder tabletability of APIs. A design approach to achieve mechanically flexible plastic and elastic molecular crystals has recently been proposed. This involves the introduction of active slip planes (with minimal ruggedness) into the crystal structure by making different non-interfering weak interactions such as van der Waals (vdW), π-stacking and hydrogen bonding. By analyzing the reported crystal structures of plastically flexible crystals it can be hypothesized that the spherical hydrophobic groups will assemble via shape complementarity (shape synthons) to reliably form low energy slip planes. As these groups do not interfere with the π-stacking or hydrogen bonding groups, they can pack in a predictable manner and thus form slip planes to facilitate mechanical flexibility, as successfully demonstrated in a series of naphthalene diimide derivatives. Such studies can allow the preparation of exotic plastic crystals by design and through this demonstrate the potential for using soft interactions for tuning mechanical behaviour of ordered molecular materials. A comment is made on the prospects and ramifications of this emerging field, in the context of pharmaceutical solids.