黄芩苷与苦参碱分子间相互作用的量子化学计算与验证  

Quantum chemical calculations and validation of the intermolecular interaction between baicalein and matrine

作　　者：董志 舒启江 田爽 王皎 侯安国 王文苹 DONG Zhi;SHUN Qi-Jiang;TIAN Shuang;WANG Jiao;HOU An-Guo;WANG Wen-Ping(Yunnan Key Laboratory for Souther Medicinal Resource,School of Chinese Materia Medica,Yunnan University of Chinese Medicine,Kunming 650500,China)

机构地区：[1]云南中医药大学中药学院云南省南药可持续利用重点实验室,昆明650500

出　　处：《原子与分子物理学报》2025年第4期8-14,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(82360778);云南省科技厅基础研究计划中医联合专项重点项目(202001AZ070001-011);云南省中青年学术和技术带头人后备人才项目(202205AC160038)。

摘　　要：为探究苦参碱能极大增强黄芩苷在水中的溶解度的原因,采用量子计算对二者反应过程及共存状态进行分析,并使用单晶衍射和红外图谱验证计算结果.本研究表明,黄芩苷和苦参碱并非简单的以非共价作用相结合,二者存在质子转移现象,反应生成黄芩苷阴离子和苦参碱阳离子,以静电作用为主导形成共无定型物,导致水溶性极大增加.In order to investigate the reason why matrine can greatly enhance the solubility of baicalin in water,the reaction process and the coexistence state of baicalein and matrine were analysed by quantum calculations,and the calculations were verified using single-crystal diffraction and infrared spectroscopy.The results show that baicalein and matrine are not simply combined by non-covalent interaction,but there is a proton transfer phenomenon between them,and the reaction generates baicalein anion and matrine cation,which are electrostatically dominated to form a co-amorphous species,leading to a great increase in water solubility.

关 键 词：苦参碱 黄芩苷 质子转移 离子共无定型物 

分 类 号：O411.3[理学—理论物理]