Mechanism of Hedyotis diffusa-Scutellaria barbata D. Don for treatment of primary liver cancer: analysis with network pharmacology, molecular docking and in vitro validation.
10.12122/j.issn.1673-4254.2025.01.11
- Author:
Meng XU
1
;
Lina CHEN
2
;
Jinyu WU
3
;
Lili LIU
4
;
Mei SHI
4
;
Hao ZHOU
4
;
Guoliang ZHANG
4
Author Information
1. Graduate School, Guangxi University of Chinese Medicine, Nanning 530000, China.
2. Department of Nephrology of Jinshazhou Hospital, Guangxi University of Chinese Medicine, Nanning 530000, China.
3. Department of Rheumatology of First Affiliated Hospital, Guangxi University of Chinese Medicine, Nanning 530000, China.
4. Department of Infection, Affiliated Hospital of Anhui University of Traditional Chinese Medicine, Hefei 230038, China.
- Publication Type:Journal Article
- Keywords:
Hedyotis diffusa;
Scutellaria barbata D. Don;
molecular docking;
network pharmacology;
primary hepatocellular carcinoma
- MeSH:
Humans;
Molecular Docking Simulation;
Liver Neoplasms/drug therapy*;
Hep G2 Cells;
Network Pharmacology;
Carcinoma, Hepatocellular/drug therapy*;
Hedyotis/chemistry*;
Signal Transduction/drug effects*;
Cell Proliferation/drug effects*;
Tumor Suppressor Protein p53/metabolism*;
Apoptosis/drug effects*;
Estrogen Receptor alpha/metabolism*;
Drugs, Chinese Herbal/pharmacology*
- From:
Journal of Southern Medical University
2025;45(1):80-89
- CountryChina
- Language:English
-
Abstract:
OBJECTIVES: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.
CONCLUSIONS:The inhibitory effect of Hedyotis diffusa-scutellariae barbatae on HCC is mediated by multiple active ingredients in the two drugs.
