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Molecular mechanisms of Baihedihuang decoction as a treatment for breast cancer related anxiety:A network pharmacology and molecular docking study

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World Journal of Clinical Cases 2022年第33期10卷 12104-12115页

作者： Zhong-Hui Li Guo-Hua Yang Fang Wang Department of Oncology Wangjing HospitalChina Academy of Chinese Medical SciencesBeijing 100102China

BACKGROUND The therapeutic effects of a combination of Chinese medicines called Baihedihuang decoction(BD)have been clinically verified,although its molecular targets in breast cancer related anxiety remain *** To explore the molecular mechanisms of BD for breast cancer related anxiety *** We used the Traditional Chinese Medicine Systems Pharmacology database to screen the active ingredients and potential targets of BD,and constructed the"drug-ingredient-target"network map with the help of Cytoscape 3.8 ***,we used the Online Mendelian Inheritance in Man,DrugBank,and Gencards databases to collect the disease targets of breast cancer related anxiety,and used the STRING platform to perform protein interaction analysis and construct the protein-protein interaction *** platform was used for Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis of key *** docking technology was used to verify the drug component/target disease *** We screened 16 active ingredients of BD for breast cancer related anxiety,with 113 target *** are 931 disease targets of breast cancer related anxiety,and finally,43 key targets and 305 Kyoto Encyclopedia of Genes and Genomes pathways were *** main active ingredients of BD for breast cancer related anxiety are verbascoside,β-sitosterol,stigmasterol,catalpol,***2,TP53,HTR2A,ESR1,*** its key targets,and the main involved signaling pathways may include neuroactive ligand-receptor interaction pathway,5-hydroxytryptaminergic synapse,P53 signaling pathway,cGMP-PKG signaling pathway,the cAMP signaling pathway,***,molecular docking was performed with Vina software to validate the key active ingredients in BD with the selected key action *** molecular docking results showed that verbascoside,β-sitosterol,stigmasterol and CDK2 could stably bind and interact through amino acid residues SER249,ARG260,PRO228,ALA

关键词： Network pharmacology Molecular docking Baihedihuang decoction breast cancer related anxiety Mechanism of action

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