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Cyclodextrin complexes of the anticonvulsant agent valproic acid
CrystEngComm ( IF 3.1 ) Pub Date : 2021-09-01 , DOI: 10.1039/d1ce01024g
A. I. Vicatos 1 , M. R. Caira 1
Affiliation  

Six cyclodextrin (CD) complexes of the antiepileptic drug valproic acid (VAL) were prepared by kneading and/or co-precipitation methods and characterized by thermal analysis, powder X-ray diffraction and spectroscopic (1H NMR and FT-IR) techniques. The complexes (with host–guest stoichiometries in parentheses) included α-CD·VAL (2 : 1), β-CD·VAL (1 : 1), γ-CD·VAL (3 : 4), DMB·VAL (1 : 1), TMB·VAL (1 : 1) and TMA·VAL (1 : 1). Single crystal X-ray structures of four of the complexes were determined, those with β-CD and γ-CD featuring severely disordered guest molecules. Instead, the VAL molecules in the complexes with dimethylated β-CD (DMB) and permethylated α-CD (TMA) could be modelled, revealing modes of inclusion of valproic acid in CDs for the first time. The aqueous solubility values at 27 °C for VAL in the form of the solid complexes α-CD·VAL, β-CD·VAL and γ-CD·VAL were in the range 0.26–0.58 times that of the pure liquid phase of VAL. The merits of CD inclusion of VAL (e.g. transformation of the liquid guest into a solid, potential for reduction of adverse side effects) are discussed.

中文翻译:

抗惊厥药丙戊酸的环糊精复合物

抗癫痫药物丙戊酸 (VAL) 的六种环糊精 (CD) 复合物通过捏合和/或共沉淀方法制备,并通过热分析、粉末 X 射线衍射和光谱表征 ( 1H NMR 和 FT-IR) 技术。复合物(括号中的主客体化学计量)包括α-CD·VAL(2:1),β-CD·VAL(1:1),γ-CD·VAL(3:4),DMB·VAL(1 :1)、TMB·VAL(1:1)和TMA·VAL(1:1)。确定了四种配合物的单晶 X 射线结构,那些具有 β-CD 和 γ-CD 的配合物具有严重无序的客体分子。相反,可以对与二甲基化 β-CD (DMB) 和全甲基化 α-CD (TMA) 复合物中的 VAL 分子进行建模,首次揭示了在 CD 中包含丙戊酸的模式。以固体配合物α-CD·VAL、β-CD·VAL和γ-CD·VAL形式存在的VAL在27℃时的水溶性值是VAL纯液相的0.26-0.58倍. CD 包含 VAL 的优点(例如 液体客体转化为固体,减少不利副作用的潜力)进行了讨论。
更新日期:2021-09-06
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