Mechanism of Hedyotis diffusa-Scutellaria barbata D.Don for treatment of primary liver cancer:analysis with network pharmacology,molecular docking and in vitro validation
XU Meng
CHEN Lina
WU Jinyu
LIU Lili
SHI Mei
ZHOU Hao
ZHANG Guoliang
Abstract：Objective To investigate the active ingredients in Hedyotis diffusa-Scutellaria barbata D.Don and the main biological processes and signaling pathways mediating their inhibitory effect on primary hepatocellular carcinoma(HCC).Methods The core intersecting genes of HCC and the two drugs were screened from TCMSP,Uniport,Genecards,and String databases using Cytoscape software,and GO and KEGG enrichment analyses of the intersecting genes were conducted.Molecular docking between the active ingredients of the drugs and the core genes was carried out using Pubcham,RCSB and Autoduckto to identify the active ingredients with the highest binding energy,whose inhibitory effect on HepG2 cells was verifies using CCK-8 assay,flow cytometry and Western blotting.Results TP53 and ESR1 were identified as the core genes of HCC and the two drugs.GO and KEGG analyses showed that the two genes were mainly involved in regulation of apoptotic signaling pathway,cell population proliferation,methane raft,and protein kinase activity,and participated in the signaling pathways of apoptosis,proteoglycans in cancer,PI3K Akt signaling pathway,and hepatitis B.Molecular docking studies showed that the active ingredients of the drugs could be docked with TP53 and ESR1 genes under natural conditions,and ursolic acid had the highest binding energy to ESR1(-4.98 kcal/mol).The results of CCK-8 assay,flow cytometry and Western blotting all demonstrated significant inhibitory effect of ursolic acid on HepG2 cells.Conclusion The inhibitory effect of Hedyotis diffusa-scutellariae barbatae on HCC is mediated by multiple active ingredients in the two drugs.
Keywords：Hedyotis diffusaScutellaria barbata D.Donprimary hepatocellular carcinomanetwork pharmacologymolecular docking
Publication Date：2025-01-19
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：10( 80-89 )