Eventova Varvara A, Belov Konstantin V, Efimov Sergey V, Khodov Ilya A
Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo 153045, Russia.
Department of Inorganic Chemistry, Ivanovo State University of Chemistry and Technology, Ivanovo 153000, Russia.
Pharmaceutics. 2023 Jan 9;15(1):226. doi: 10.3390/pharmaceutics15010226.
Understanding of the nucleation process's fundamental principles in saturated solutions is an urgent task. To do this task, it is necessary to control the formation of polymorphic forms of biologically active compounds. In certain cases, a compound can exist in a single polymorphic form, but have several solvates which can appear in different crystal forms, depending on the medium and conditions of formation, and show different pharmaceutical activity. In the present paper, we report on the analysis of Arbidol conformational preferences in two solvents of different polarities-deuterated chloroform and dimethyl sulfoxide-at 25 °C, using the 2D NOESY method. The Arbidol molecule has various solvate forms depending on the molecular conformation. The method based on the nuclear Overhauser effect spectroscopy was shown to be efficient in the analysis of complex heterocyclic compounds possessing conformation-dependent pseudo-polymorphism. It is one of the types of polymorphism observed in compounds forming crystal solvates. Combined use of NMR methods and X-ray data allowed determining of conformer populations of Arbidol in CDCl and DMSO-d which were found to be 8/92% and 37/63%, respectively. The preferred conformation in solution is the same that appears in stable crystal solvates of Arbidol.
了解饱和溶液中成核过程的基本原理是一项紧迫的任务。要完成这项任务，有必要控制生物活性化合物多晶型物的形成。在某些情况下，一种化合物可以以单一多晶型形式存在，但有几种溶剂化物，它们可以根据形成的介质和条件以不同的晶体形式出现，并表现出不同的药物活性。在本文中，我们报告了在25℃下使用二维NOESY方法对阿比朵尔在两种不同极性的溶剂——氘代氯仿和二甲亚砜中的构象偏好进行的分析。阿比朵尔分子根据分子构象具有多种溶剂化物形式。基于核Overhauser效应光谱的方法在分析具有构象依赖性假多晶型的复杂杂环化合物方面被证明是有效的。它是在形成晶体溶剂化物的化合物中观察到的多晶型类型之一。NMR方法和X射线数据的联合使用使得能够确定阿比朵尔在CDCl₃和DMSO-d₆中的构象异构体群体，分别为8/92%和37/63%。溶液中的优选构象与阿比朵尔稳定晶体溶剂化物中出现的构象相同。
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