Potential molecular mechanism of Banxia Xiexin Decoction in treatment of colon cancer based on network pharmacology and molecular docking technology.
10.19540/j.cnki.cjcmm.20201026.401
- Author:
Yu-Ting LUO
1
;
Long-Fei LIN
1
;
Yu-Ling LIU
1
;
Guo-Lin SHI
1
;
Yan-Qiu WU
2
;
An-Hui YANG
2
;
Hui LI
1
Author Information
1. Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences Beijing 100700, China.
2. Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences Beijing 100700, China Jiangxi University of Traditional Chinese Medicine Nanchang 330004, China.
- Publication Type:Journal Article
- Keywords:
Banxia Xiexin Decoction;
colon cancer;
mechanism;
molecular docking;
network pharmacology
- MeSH:
Colonic Neoplasms;
Drugs, Chinese Herbal;
Humans;
Molecular Docking Simulation;
Technology
- From:
China Journal of Chinese Materia Medica
2020;45(23):5753-5761
- CountryChina
- Language:Chinese
-
Abstract:
The aim of this paper was to explore the potential molecular mechanism of Banxia Xiexin Decoction in the treatment of colon cancer through pharmacology network and molecular docking methods. The chemical constituents and action targets of 7 herbs from Banxia Xiexin Decoction were collected by using TCMSP database,Chinese Pharmacopoeia and literatures consultation. GeneCards database was used to predict the potential targets of colon cancer. GO biological process analysis and KEGG pathway enrichment analysis of the disease and drug intersection targets were carried out through DAVID database. "Component-target-pathway" network and protein-protein interaction(PPI) network were construction by using Cytoscape and STRING database,and then the core components and targets of Banxia Xiexin Decoction in the treatment of colon cancer were selected according to the topological parameters. Finally, Autodock Vina was used to realize the molecular docking of core components and key targets. The prediction results showed that there were 190 active compounds and 324 corresponding targets for Banxia Xiexin Decoction,involving 74 potential targets for colon cancer. Cytoscape topology analysis revealed 11 key targets such as STAT3,TP53,AKT1,TNF,IL6 and SRC, as well as 10 core components such as quercetin,β-sitosterol,baicalein,berberine,and 6-gingerol.In bioinformatics enrichment analysis, 679 GO terms and 106 KEGG pathways were obtained, mainly involving PI3 K-AKT signaling pathway,TNF signaling pathway and TP53 signaling pathway. The results of molecular docking showed that baicalein,berberine,licochalcone A and 6-gingerol had a high affinity with SRC,STAT3,TNF and IL6. The results suggested that Banxia Xiexin Decoction could play an anti-colon cancer effect by inhibiting cell proliferation, regulating cell cycle, inducing apoptosis and anti-inflammatory function. The study revealed the multi-components,multi-targets and multi-pathways molecular mechanism of Banxia Xiexin Decoction,which could provide scientific basis and research ideas for the clinical application of Banxia Xiexin Decoction and the treatment of colon cancer with compound Chinese medicines.
