羧基化柱[5]芳烃中包含喷他脒：晚期序贯结晶和主客体相互作用的多样性,Crystal Growth & Design

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羧基化柱[5]芳烃中包含喷他脒：晚期序贯结晶和主客体相互作用的多样性
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2022-03-14 , DOI: 10.1021/acs.cgd.1c01201
Helena Butkiewicz ₁ , Sandra Kosiorek ₁ , Volodymyr Sashuk ₁ , Magdalena Zimnicka ₂ , Oksana Danylyuk ₁

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在这里，我们描述了将小槽结合药物喷他脒以其扩展构象包含在水溶性羧化柱 [5] 芳烃的大环腔中。人工主客体系统表现为柱[5]芳烃-戊脒相互作用模式、溶剂化类型甚至化学计量不同的三种晶型的集合体。各种类型的脒-羧酸盐（在喷他脒和柱 [5] 芳烃之间）和羧酸-羧酸盐（在相邻的柱 [5] 芳烃之间）的强氢键在所有配合物中都实现了，从而使组装体变硬。然而，似乎更微妙的影响，例如局部溶剂化/去溶剂化，主体和客体都有一定程度的灵活性，以及柱[5]芳烃取代基的可变质子化/去质子化状态，在系统的特殊结晶行为中起重要作用。三种晶体结构的快照突出了同一主客体之间的各种结合几何形状和分子间相互作用模式，这为更全面的主客体系统模型提供了令人兴奋的机会，将我们的注意力从一个晶体结构中的“可见相互作用”转移欣赏在主客体化学中发挥综合作用的许多微妙影响。

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Inclusion of Pentamidine in Carboxylated Pillar[5]arene: Late Sequential Crystallization and Diversity of Host–Guest Interactions

Here we describe the inclusion of the minor-groove binding drug pentamidine in its extended conformation into the macrocyclic cavity of water-soluble carboxylated pillar[5]arene. The artificial host–guest system is manifested as an ensemble of three crystalline forms differing in the pillar[5]arene–pentamidine interaction mode, solvation type, and even stoichiometry. The strong hydrogen bonds of various types of amidinium–carboxylate (between pentamidine and pillar[5]arene) and carboxylic–carboxylate (between adjacent pillar[5]arenes) are realized in all complexes, rigidifying the assembly. However, it seems that more subtle effects, such as local solvation/desolvation, a certain degree of flexibility of both the host and guest, and variable protonation/deprotonation state of the pillar[5]arene substituents, play significant roles in the peculiar crystallization behavior of the system. The snapshots of three crystal structures highlighting various binding geometries and intermolecular interaction modes between the same host and guest present exciting opportunities in terms of more holistic models of the host–guest systems, shifting from focusing our attention on “visible interactions” in one crystal structure to the appreciation of many subtle effects playing a combined role in the host–guest chemistry.

更新日期：2022-03-14

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