A new strategy to design isostructural salts: The case of the antitumor drug dimethylaminomicheliolide  

作　　者：Zhonghua Li Haibin Qu Lan Fang Songgu Wu Junbo Gong 

机构地区：[1]State Key Laboratory of Chemical Engineering,School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China [2]Chemistry and Chemical Engineering Guangdong Laboratory,Shantou 515031,China

出　　处：《Chinese Chemical Letters》2023年第2期150-153,共4页中国化学快报（英文版）

基　　金：financially supported by the Key R&D Project of Hebei Province (No. 21282602Z);Shandong Province (No. 2020CXGC010506);the Innovative Group Project (No. 21621004)。

摘　　要：Isostructural multicomponent crystals provide a promising way for fine-tuning physicochemical properties, whereas their design remains quite challenging. The purpose of this work was to provide a new strategy for obtaining isostructural multicomponent crystals by introducing coformers with functional group positional isomerism. Five isostructural salts of an antitumor drug dimethylaminomicheliolide(DMAMCL) were reported and designed with a series of dihydroxybenzoic acid regioisomers for the first time, which were identified by power and single-crystal X-ray diffractions. Similar lattice parameters suggested these obtained salts may have the same crystal packing mode. The quantitative similarity parameters via XPac, Crystal CMP and Mercury program further proved these crystal structures are3D isostructural. Hirshfeld surface maps and 2D fingerprint plots show that the isostructural salts have similar intermolecular interactions. Compared with DMAMCL, obvious improvement was observed in the thermal stability, hygroscopicity, and solubility of these isostructural salts. Meanwhile, isostructural crystals may have different physicochemical properties, even though the shape and molecular size are similar and the packing of crystal structures is equally matched.

关 键 词：Dimethylaminomicheliolide Crystal engineering Isostructural salt Intermolecular interactions Thermal analysis HYGROSCOPICITY SOLUBILITY 

分 类 号：TQ460.1[化学工程—制药化工]