NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2023, Vol. 35 ›› Issue (增刊2): 116-124.

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Intervention mechanism of Heshu Xiaoji pills on liver cancer based on network pharmacology and molecular docking

CHEN Xiang-lin1,PENG Zhao-xuan2,ZHANG Yu-rong2,PENG Yi-chen1,WANG Jing2*   

  1. 1Southwest Medical University; 2Affiliated Traditional Chinese Medicine Hospital,Southwest Medical University,Luzhou 646000, China
  • Online:2023-12-27 Published:2023-12-11

Abstract:

To explore the mechanism of Heshu Xiaoji pills (HXP) intervention in liver cancer based on network pharmacology-molecular docking.fifteen major active ingredients of TCM and their targets for the treatment of liver cancer were first screened from TCMSP,SymMap,GeneCards,OMIM,DurgBank,TTD and PharmGKB databases,and then protein-protein interaction (PPI) network models were constructed by applying the STRING platform.Cytoscape software was used to map the drug-component-shared target network and Metascape tool to perform GO functional enrichment analysis and KEGG pathway enrichment analysis on the shared targets,and then AutoTools software was used for molecular docking validation.Finally,251 active ingredient-disease common targets were obtained from the database.Target intersection analysis screened 21 core key genes,and the top 4 key genes were JUN,MAPK3,MAPK1 and TP53.Molecular docking demonstrated that the active ingredients of the drug dovetailed well with four core genes,among which naringenin and MAPK3 had the highest binding energy.GO enrichment analysis showed that the biological processes such as the response to drug,oxidative stress,nuclear receptor activity and transcription factor activity were involved in the development of hepatocellular carcinoma.KGEE enrichment pathway analysis showed that the main core targets and hepatocellular carcinoma-related signaling pathways mainly involved the calcium signaling pathway,PI3K-Akt signaling pathway,P53 signaling pathway,TGF-β signaling pathway,Wnt signaling pathway and MAPK signaling pathway.Through the analysis of molecular docking and network pharmacology,it was found that the mechanism of action of HXP in treating liver cancer disease involves multiple components,multiple targets and multiple pathways,which provides a scientific basis for clinical application and basic research.

Key words: Heshu Xiaoji pills, network pharmacology, molecular docking, liver cancer, mechanism of action

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