ACTA NEUROPHARMACOLOGICA ›› 2022, Vol. 12 ›› Issue (1): 1-10.DOI: 10.3969/j.issn.2095-1396.2022.01.001

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Prediction of the Action Mechanism of Pinellia on Liver Cancer Based on Network Pharmacology and Molecular Docking

CHEN Fan,REN Jun-xu,ZHANG Jing   

  1. School of Basic Medicine,Hebei North University,Zhangjiakou,075000,China
  • Online:2022-02-26 Published:2023-08-30

Abstract:

Objective:To investigate the anti-tumor mechanism of Pinellia sinensis in hepatocellular carcinoma(HCC) by network pharmacology and molecular docking methods. Methods:TCMSP database was used to screen the active ingredients and corresponding targets of Pinellia with bioavailability(OB)≥30% and drug-like index(DL)≥0.18. GeneCards, DisGeNET,TTD and Drugbank databases were searched with “liver cancer” as the key word. The intersection targets of Pinellia tuber and liver cancer were obtained through the Venny platform, and the PPI network was established by STRING software and the key targets were selected by “Degree”,“Betweenness” and “Closeness”. The intersection targets were input into the DAVID platform to obtain information. Then GO function enrichment and KEGG pathway enrichment analysis were performed by wechat software. Autodock Tools 1.5.7 software was used to perform molecular docking of the core targets and their corresponding active ingredient baicalein. Results:The results showed that a total of 13 active components of Pinellia were screened, corresponding to 172 targets. 1 227 targets related to liver cancer. There were 31 intersection targets between Pinellia and HCC. GO functional enrichment analysis yielded 343 items, including 258 biological process items(such as cell response to hypoxia,positive regulation of apoptosis process,and negative regulation of gene expression),22 cellular localization items(such as nucleoplasm,cytoplasm,mitochondria,and chromatin). There were 63 molecular function items (such as transcription coactivator binding,transcription factor activity,sequence specific DNA binding). Through KEGG pathway annotation,101 signaling pathways were identified,such as cancer pathway,P53 signaling pathway,AGE-RAGE signaling pathway,human cytomegalovirus infection pathway,etc. Molecular docking results showed that the key targets TP53,AKT1, VEGFA,and HIFVA had a good affinity with baicalein,the main active ingredient. Conclusion: Pinellia ternata has synergistic effect on liver cancer through multiple components,targets and pathways. This study provides sufficient theoretical basis for further research.

Key words: Pinellia hepatoma, liver cancer, network pharmacology, molecular docking, mechanism of action