Chemical functiomics: a new direction for modern research on traditional Chinese medicine--a case study of core component group of hemostatic and blood-activating/stasis-resolving Chinese herbal drugs

Abstract

To analyze the complex relationship between chemical components and functions of traditional Chinese medicine, this study put forward the concept of "chemical functiomics" for the first time and defined the connotation and significance of "chemical functiomics" based on the research on the core components of hemostatic and blood-activating/stasis-resolving Chinese herbal drugs, which provided a new direction for modern research on traditional Chinese medicine. The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), Encyclopedia of Traditional Chinese Medicine(ETCM), and Natural Product Activity and Species Source Database(NPASS) were searched for the chemical components of hemostatic and blood-activating/stasis-resolving Chinese herbal drugs included in the Science of Chinese Materia Medica with the names of the above drugs as the key words. The pharmacological actions corresponding to the functions of hemostatic and blood-activating/stasis-resolving Chinese herbal drugs were standardized with MESH2021 terms(Chinese version) as the standard. Discovery Studio 4.5 was used to calculate absorption, distribution, metabolism, excretion, and toxicity(ADMET) molecular descriptors. Principal component analysis and 95% confidence ellipse calculation were carried out using Origin 2021. Hydrogenation of chemical components and Murcko skeleton calculation were completed using the CDK algorithm and the RDKit algorithm packages in the KNIME 4.3.2. The results showed that there were 404 common components of hemostatic drugs and blood-activating/stasis-resolving drugs, accounting for 17.3% of the total components. The plotted chemical function diagrams of hemostatic drugs and blood-activating/stasis-resolving drugs showed that the pharmacological action group acting as a bridge connected the function group and the chemical composition group, and different combinations of pharmacological effects indicated different functions. The unique Murcko skeleton of the core components of hemostatic drugs mainly included naphthoquinone and tetracyclic triterpenes, while those of blood-activating/stasis-resolving drugs were mainly alkaloids. Based on the research on the core components of hemostatic and blood-activating/stasis-resolving Chinese herbal drugs, this study provides references for the study of "chemical functiomics" and support for the research on the functional material basis of traditional Chinese medicine.