Exploration of the mechanism of the Gualou Xiebai Banxia decoction in the treatment of angina pectoris based on network pharmacology and molecular docking
Objective:This article aimed to explore the mechanism of action of the Gualou Xiebai Banxia decoction(瓜蒌薤白半夏汤)in the treatment of angina pectoris by network pharmacology and molecular docking techniques.Methods:The active ingredients of the Gualou Xiebai Banxia decoction were collected using the TCMSP database,and the Uniprot database was used to match the gene names of these active ingredients.Disease-related targets were obtained from GeneCards,DrugBank,OMIM,TTD,and DisGeNET databases.A Venn diagram was mapped to find common targets for the drug and the disease.The Cytoscape 3.7.1 software was used to construct a drug-active ingredient-target network.The STRING database was used for PPI network analysis.Metascape database was used for GO enrichment and KEGG signaling pathway enrichment analyses.Files of ligands and receptors were downloaded from the PubMed database and PDB database.Molecular docking validation was performed with the help of CB-DOCK.Results:The active ingredients of the Gualou Xiebai Banxia decoction for the treatment of angina pectoris are likely to be baicalein,naringenin,and quercetin.The core targets involved were AKT1,TP53,TNF and IL-6.The main signaling pathways involved were pathway in cancer,lipid and atherosclerosis,the AGE-RAGE signaling pathway in diabetic complications,and other pathways.The results of molecular docking showed that the core components interacted well with proteins.Conclusion:This study preliminary reveals potential compounds and possible action mechanisms of the Gualou Xiebai Banxia decoction on angina pectoris through network pharmacology and molecular docking techniques.It provides new ideas for further exploring potential drugs on angina pectoris.
The Gualou Xiebai Banxia decoctionAngina pectorisNetwork pharmacologyMolecular docking:Mechanism of action
NETL
NSTL
万方数据
维普
