Analysis Of The Association Between Chinese Medicinal Herbs,Family Genera And Component Molecular Skeleton Based On Association Network And Phylogenetic Tree

Objective:To provide a new evaluation index and reference for the prediction of the nature of new resources of Chinese medicine by studying the relationship between cold-heat Nature(CN),five tastes(FT),channel tropism(CT),family and molecular skeleton of components,and analysis of the distribution of drug and molecular skeleton in phylogenetic tree.Methods:In this study,visualization tools such as Cytoscape and ITOL,Frequency analysis and association rules mining method were used to analyze and visualize the distribution and correlation of herbals,scaffolds,and component on phylogenetic tree.Results:Overall,2435 herabals were screened and 3065 species,26594 components and 24293 scaffolds were involved in.The result showed the relationship between the three elements of herbal,family and molecular skeleton.There is a strong correlation between hot nature,Aconitum,and the scaffold of five ring bridged hydrocarbons with piperidine and ester groups.There is a strong correlation between neutral nature,Taxus and and the scaffold of three membered rings with an outer ring double bond.There is a strong correlation between cold,Fritillaria,and the scaffold of six membered rings with a carbonyl group and a piperidine.The scaffold of four membered ring,perilla,and carbonyl showed strong association with pungent flavore.Bitterness,Sophora,and the scaffold of four membered ring with two carbonyl groups present strong correlationship.The scaffold of three membered ring with an exocyclic double bond,and Taxus showed strong correlation with kidney.Conclusions:The herblas from the same or close families may have similar nature.And the herbals from same or similar species may have the same FT and CT.Moreover,the components from the Traditional Chinese medicines with similar phylogenetic characteristics may have similar molecular frameworks in structure.