阿魏酸-含吡嗪环药物共晶的分子间作用力分析及PXRD图谱计算  

Analysis of Intermolecular Interactions and Calculation of PXRD Diagrams of Ferulic Acid-Pyrazine Ring Containing Drugs Cocrystals

作　　者：彭亭涛 常增辉 张雪辉 李珂 褚光松 Peng Tingtao;Chang Zenghui;Zhang Xuehui;Li Ke;Chu Guangsong(School of Pharmaceutical Sciences&Institute of Materia Medica,Shandong First Medical University&Shandong Academy of Medical Sciences,Jinan 250117,China)

机构地区：[1]山东第一医科大学药学院(药物研究所),山东济南250117

出　　处：《山东化工》2024年第10期166-170,共5页Shandong Chemical Industry

基　　金：泰安市科技创新发展项目(政策引导类)(No.2021NS296)。

摘　　要：分析3种阿魏酸-含吡嗪环药物共晶的分子间作用力并计算其理论粉末X射线衍射图谱,为后续研究提供理论基础与数据支持。通过Mercury软件进行氢键分析及理论粉末X射线衍射图谱计算,通过CrystalExplorer软件进行Hirshfeld表面分析。计算获得了3种共晶的分子间作用力数据及理论粉末X射线衍射图谱。3种共晶种中存在多种分子间作用力,通过粉末X射线衍射图谱可以有效区分3种共晶。To provide theoretical basis and data support for subsequent research through analyzing the intermolecular interactions and calculating theoretical powder X-ray dfraction diagrams of 3 ferulic acid-pyrazine ring containing drug cocrystals.Hydrogen bond analysis and theoretical powder X-ray diffraction diagram calculation were conducted by Mercury software,and Hirshfeld surface analysis was conducted by Crystal Explorer software.The intermolecular interactions data and theoretical powder X-ray diffraction diagram of 3 cocrystal were obtained.There are many different intermolecular interactions in the 3 cocrystals and the 3 cocrystals can be effectively distinguished by powder X-ray diffraction diagram.

关 键 词：阿魏酸 吡嗪 共晶 分子间作用力 理论PXRD图谱 

分 类 号：TQ46[化学工程—制药化工] R914[医药卫生—药物化学] R917[医药卫生—药学]