Stud Health Technol Inform. 2023 Nov 23;308:669-679. doi: 10.3233/SHTI230899.
ABSTRACT
OBJECTIVE: To analyze the regularity of modern Chinese herbal compound in the treatment of salivation based on data mining technology, and to study the potential mechanism of core Chinese herbal medicine in the treatment of salivation using network pharmacology and molecular docking.
METHODS: CNKI, VIP and Wanfang literature databases were searched.Choose a prescription for salivation.Excel2019 was used to establish a database of formulas for the treatment of salivation.The included TCM compounds were analyzed by frequency statistics and association rules using the ancient and modern medical record cloud platform to obtain the core drug pairs.TCMSP and Uniprot were used to search the components and targets of the core drug pairs, and intersected with the disease targets obtained from Genecards, OMIM, TTD, PharmgKb, and DrugBank platforms.Complex networks were constructed by cytoscape3.9.1; PPI networks were completed by STRING platform; GO and KEEG pathway enrichment analysis was performed by R language; finally molecular docking validation was performed using AutoDockTools software; and the results were visualized by Pymol software.
RESULTS: 122 prescriptions were obtained, 194 herbs were used, the total frequency was 1047, and the top ten drugs used were Atractylodes macrocephala Koidz, Poria cocos, Glycyrrhiza uralensis, Yizhiren, Citrus sinensis, Codonopsis pilosula, Yam, Pinellia ternate, Zingiber officinale, and Coptis chinensis.After association rule analysis, the core drug pair Codonopsis pilosula – Atractylodes macrocephala Koidz was obtained.Twenty-seven effective active components of core drug pairs were screened, corresponding to 62 targets for the treatment of salivation, and four core targets were MAPK1, TP53, MAPK14, and ESR1.GO enrichment analysis yielded 1789 biological process entries, 81 cellular component entries and 111 molecular function entries.KEGG enrichment analysis resulted in 157 pathways, and the first 30 were selected for visualization.Molecular docking of luteolin, 7-Methoxy-2-methyl isoflavone, Stigmasterol, 3β-acetoxyatractylone, Frutinone A, 3betaHydroxymethyllenetanshiquinone, glycitein to the core target showed that the key active components had good binding activity to the core target.
CONCLUSION: The key active components of Codonopsis pilosula and Atractylodes macrocephala Koidz in the treatment of salivation act on MAPK1, TP53, MAPK14 and ESR1 through Calcium, PI3K Akt and IL-17 signaling pathways to regulate the physiological processes of nerve, muscle, endocrine and reproductive systems and the physiological functions of nerve cells, providing a theoretical reference for the later study of integrated traditional Chinese and western medicine in the treatment of salivation.
PMID:38007798 | DOI:10.3233/SHTI230899
