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| Discussion on the mechanism of action of blister beetle in the treatment of liver cancer based on network pharmacology and molecular docking |
| LIN Xiaotong1 HUANG Zhongming1 PENG Huiting1 CHEN Hongyu1 WANG Wenping2 WANG Sisi2 CAO Yang2 |
1.The First Clinical Medical College, Guangzhou University of Chinese Medicine, Guangdong Province, Guangzhou 510405, China;
2.Tumor Center, the First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangdong Province, Guangzhou 510405, China |
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Abstract Objective To explore the molecular mechanism of blister beetle in the treatment of liver cancer based on network pharmacological analysis and molecular docking. Methods Combined with literature review and traditional Chinese medicine systems pharmacology database and analysis platform, the active constituents of blister beetle were screened, and the target of action was predicted by SwissTargetPrediction. GeneCards and OMIM databases were used to retrieve the disease targets of liver cancer. The Venn diagram of common targets of drug-disease intersection was drawn by R software. Cytosacpe software was used to make the network diagram of blister beetle-active ingredient-target for liver cancer. Proteinprotein interaction (PPI) network diagrams of key target proteins were constructed by String database. Key targets were enriched in KEGG pathway and GO biological process by R software. Molecular docking of key targets with active ingredients was carried out. Results There were six active components of blister beetle, 145 targets in total. There were 1442 targets for liver cancer. The Venn diagram showed that there were 44 common targets of drug-disease intersection. PPI network suggested that the key targets were IL-6, MAPK1/3, ESR1, and PTGS2. GO enrichment analysis showed that key targets involved in the biological processes of regulating cell proliferation, hormone secretion and regulation in vivo, and protein transport. KEGG pathway enrichment analysis showed that the main signaling pathways involved in cell proliferation, apoptosis, angiogenesis, tumor-related inflammation and other aspects. Molecular docking results indicated that 3-phenyl-4-azafluorene showed the best binding activity. Conclusion The mechanism of action of blister beetle in the treatment of liver cancer reflects the characteristics of multi-component, multi-target and multi-channel action of traditional Chinese medicine.
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