Study on molecular mechanism of Solanum nigrum in treatment of hepatocarcinoma based on network pharmacology and molecular docking.
10.19540/j.cnki.cjcmm.20190807.401
- Author:
Jia-Hui LIU
1
;
Dong-Yong LYU
2
;
Hou-Ming ZHOU
3
;
Wei-Hong KUANG
2
;
Ze-Xiong CHEN
3
;
Shi-Jun ZHANG
3
Author Information
1. the First Clinical College, Guangzhou University of Chinese Medicine Guangzhou 510405, China Department of Traditional Chinese Medicine, the First Affiliated Hospital, Sun Yat-sen University Guangzhou 510080, China.
2. the First Clinical College, Guangzhou University of Chinese Medicine Guangzhou 510405, China.
3. Department of Traditional Chinese Medicine, the First Affiliated Hospital, Sun Yat-sen University Guangzhou 510080, China.
- Publication Type:Journal Article
- Keywords:
Solanum nigrum;
hepatocellular carcinoma;
mechanism;
molecular docking;
network pharmacology
- MeSH:
Carcinoma, Hepatocellular/drug therapy*;
Drugs, Chinese Herbal/pharmacology*;
Humans;
Liver Neoplasms/drug therapy*;
Molecular Docking Simulation;
Solanum nigrum/chemistry*
- From:
China Journal of Chinese Materia Medica
2020;45(1):163-168
- CountryChina
- Language:Chinese
-
Abstract:
This study aimed to explore the main active ingredients and potential targets of Solanum nigrum(SN), so as to reveal the potential molecular mechanism of SN in the treatment of hepatocellular carcinoma(HCC) based on network pharmacology and molecular docking. First,the main active ingredients and predictive targets of SN were collected in the traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP). Then,the targets relating to HCC were collected through retrieval of integrated bio-pharmacological network database for traditional Korean medicine(PharmDB-K), oncogenomic database of hepatocellular carcinoma(OncoDB.hcc). The common targets of disease-drug component were selected through intersection between predictive targets and disease targets. Next, based on the String platform, protein-protein interaction network(PPI) model of the potential anti-HCC targets was constructed using the software Cytoscape 3.7.1. ClueGO and CluePedia APP in Cytoscape were used to analyze the gene function of SN in the treatment of HCC, and construct the main active ingredients-potential targets-signal pathways topology network of SN. Finally,DISCOVERY STUDIO software was applied in verifying the molecular docking between the key active ingredient and potential protein target. The results showed that there were 4 main active ingredients of SN, involving 22 potential targets relating to HCC and 7 signal pathways relating to potential anti-HCC targets of SN. Network analysis showed that SN may play a therapeutic role in HCC by acting on key targets, such as EGFR, TP53, MYC, CCND1 and CTNNB1. Molecular docking results showed that quercetin and EGFR could bind stably and interact through amino acid residues LEU718, LYS745 and GLN791. This study revealed the potential active ingredients and the possible molecular mechanism of SN for treatment of HCC, providing scientific basis for follow-up exploration of the molecular mechanism of SN against HCC.
