摘要
Abstract
Objective:To explore the mechanism of action of Sanhua Fusui decoction in the treatment of acute cerebral infarction by using network pharmacology and molecular docking technology.Methods:The active ingredients of Sanhua Fusui decoction(三化复遂汤)were screened by means of the two databases of TCM System Pharmacology Database and Analysis Platform(TCMSP)and Herb,and the related targets of active ingredients were predicted by combining the STRING database,Uniprot database and Swiss Target Prediction platform.GeneCards,DRUGBANK and OMIM databases were used to search for disease targets related to acute cerebral infarction,and the intersection targets of compound and disease were obtained from Venny 2.1 database.The network diagram of"compound-active ingredient-disease-target"was constructed by using Cytoscape3.7.1.The protein interaction(PPI)network diagram of drug and disease target were obtained on the STRING platform,and the key targets of the PPI network diagram were obtained.GO and KEGG enrichment analysis were performed in the David database.Finally,compounds with high values were selected from the complex-disease network diagram.Related protein molecular files were obtained from PubChem and PDB databases,processed in AutoDockTools 1.5.6 software,and finally analyzed visually in pymol software.Results:The key active ingredients of Sanhua Fusui decoction included quercetin,luteolin,kaempferol,and baicalein,etc.The key therapeutic targets were STAT3,AKT1,HSP90AA1,IL6,TNF,MAPK1,etc.The KEGG bubble map showed that the key targets were mainly concentrated in the signaling pathways such as PI3K-Akt and AGE-RAGE.Molecular docking showed that 7nh5 in AKT1 had the highest binding energy with luteolin.Conclusion:Quercetin,luteolin,kaempferol and baicalein in Sanhua Fusui decoction intervene in acute cerebral infarction through PI3K-Akt and AGE-RAGE signaling pathways,mainly at STAT3,AKT1,HSP90AA1,IL6,TNF,MAPK1 and other targets,thereby improving local neuroinflammation in ischemic focus and delay cell apoptosis.By molecular docking verification,AKT1 is found to be a key target in the treatment of Sanhua Fusui decoction.关键词
三化复遂汤/急性脑梗死/网络药理学/分子对接Key words
Sanhua Fusui decoction/Acute cerebral infarction/Network pharmacology/Molecular docking分类
医药卫生
