摘要
目的:为了解析中药寒热药性与其成分之间的相关关系,从物质基础层面诠释中药寒热药性的科学内涵。方法:筛选《中国药典》第一部明确有主要有效成分记载的植物类中药共计334种,中药主要成分280种,计算每种成分的分子描述符(包括一维、二维、三维及半经验量化计算分子描述符),通过广义规则归纳算法(Generalized Rule Induction,GRI)筛选强相关的分子描述符。结果:与中药寒热药性相关性较强的主要成分分子结构描述符多与分子的能量状态有关系,分子能量状态越高,与中药热性关联关系越大;而分子能量越低,与中药寒性关联关系越大;而平性中药不明显。除分子能量状态外,中药药性还可能与其主要成分的脂水分配系数、拓扑分子极性表面积,碳、氢、氧原子数,氢键供体数目等分子结构描述符具有一定的关联关系。结论:中药药性确实与中药主要成分的分子结构具有一定的关联关系,其中最重要的分子描述符是三维分子描述符中的分子能量,提示中药药性作用可能与中药主要有效成分的分子能量状态以及对机体能量代谢的影响而产生的综合效应有关。
This study was aimed to analyze the cold and heat nature of Chinese herbal medicine as well as its relation with the major constituent part in order to illustrate the scientific connotation of the cold and heat nature of Chinese herbal medicine from the level of material basis. There were a total of 334 kinds of Chinese herbal medicine with 280 effective ingredients recorded in the first volume of the Chinese Pharmacopoeia. The molecular descriptors of each ingredient （including one-dimensional, two-dimensional, three-dimensional, and semi-empirical calculated molecular descriptors） were calculated. The generalized rule induction （GRI） algorithm was used to mine molecular descriptors with strong correlation to the cold or heat nature of the screened Chinese herbal medicine. The results showed that molecular descriptors of molecular energy state of main components had close relationship with the nature properties of herbs. Compounds with high-energy condition were most from herbs with heat nature; while compounds with low-energy condition were most from herbs with cold nature. In addition to the energy condition of the molecule, topological molecular water partition coefficient, lipid drug property but also the main component of the polar surface area, carbon, hydrogen, oxygen atoms, the number of hydrogen bond donors and other molecular structure descriptors had certain association relationships. It was concluded that the nature of Chinese herbal medicine had certain association relationships with its main ingredients. Among them, the most important molecular descriptors of molecular energy are three-dimensional molecular descriptors. It suggested that the comprehensive effect of Chinese herbal medicine may be relevant to the energy condition of the molecule in main active components of Chinese herbal medicine and the effect on the energy metabolism of the body.
作者
付先军
王振国
李学博
Fu Xianjun Wang Zhenguo Li Xuebo(Key Laboratory of Classical Theory of Traditional Chinese Medicine of the Ministry of Education of China, Institute of Literature in Chinese Medicine, Taishan Scholar Studio of Specialty of History and Literature of Traditional Chinese Medicine, Shandong University of Traditional Chinese Medicine, Jinan 250355, Chin)
出处
《世界科学技术-中医药现代化》
CSCD
2017年第4期549-555,共7页
Modernization of Traditional Chinese Medicine and Materia Medica-World Science and Technology
基金
国家自然科学基金委面上项目(81473369):基于"性-构"关系的中药成分寒热药性评价
负责人:付先军
科学技术部国家重点基础研究发展计划"973计划"课题(2007CB512601):基于四性的中药性-效-物质关系研究
负责人:王振国
关键词
中药寒热药性
结构描述符
关联规则
“性-构”关系
Cold-heat nature of traditional Chinese medicine, structural descriptors, association rules mining, ＂Nature-Structure Relationship＂ of TCM
