Study on Relationship between Nature and Multidimensional Structure Descriptor of Main Compounds from Chinese Medicinal Herbs
- VernacularTitle:基于多维结构描述符的中药“性-构”关系研究
- Author:
Xianjun FU
1
;
Zhenguo WANG
;
Xuebo LI
Author Information
- Keywords: Cold-heat nature of traditional Chinese medicine; structural descriptors; association rules mining; "Nature-Structure Relationship" of TCM
- From: World Science and Technology-Modernization of Traditional Chinese Medicine 2017;19(4):549-555
- CountryChina
- Language:Chinese
- Abstract: 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.
