文献类型：期刊文献

英文题名：Insight into the Formation of Cocrystals of Flavonoids and 4,4′-Vinylenedipyridine: Heteromolecular Hydrogen Bonds, Molar Ratio, and Structural Analysis

作者：Zhang, Yanhong[1];Zhu, Bin[1];Ji, Wei-Jie[1];Guo, Chun-Yang[1];Hong, Minghuang[1];Qi, Ming-Hui[1];Ren, Guo-Bin[1,2,3]

机构：[1]East China Univ Sci & Technol, Engn Res Ctr Pharmaceut Proc Chem, Lab Pharmaceut Crystal Engn & Technol, Minist Educ, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai Key Lab New Drug Design, Minist Educ, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Engn Res Ctr Pharmaceut Proc Chem, Minist Educ, Shanghai 200237, Peoples R China

年份：2021

卷号：21

期号：5

起止页码：2720

外文期刊名：CRYSTAL GROWTH & DESIGN

收录：;EI(收录号：20211910312809);WOS:【SCI-EXPANDED(收录号:WOS:000648580100017)】；

基金：The authors thank the National Natural Science Foundation of China (Grants 21706064, 21776073, and 21908055), the Fundamental Research Funds for the Central Universities (no. 222201814049), and the China Postdoctoral Science Foundation (no. 2019M661410) for support.

语种：英文

外文关键词：Hydrogen bonds - Single crystals - Molar ratio

摘要：Cocrystals offer an opportunity to modulate the properties of active pharmaceutical ingredients (APIs). The formation of heteromolecular hydrogen bonds is important in the prediction and formation of cocrystals. In this article, ten cocrystals of flavonoids and 4,4'-vinylenedipyridine (VDP) were synthesized and characterized. By calculating the molecular electrostatic potential surfaces (MEPS) of flavonoids and VDP, the possible heteromolecular hydrogen bonds and API/CCF ratio in the cocrystals were predicted. Single crystals of the ten cocrystals were all obtained, and their crystal structures were elaborated. After analyzing the computational data and the experimental results, it was found that the predicted results matched well with the actual situations in cocrystals when the potential number of intermolecular hydrogen-bond donors in the flavonoids are no more than two. In other cases, the situation of heteromolecular hydrogen bonds will be more complex.