摘要
Abstract
Objective To explore the mechanism of Radix Bupleuri—Paeoniae Radix Alba drug pair in treating liver injury(LI)based on network pharmacology and molecular docking techniques.Methods Using TCMSP database with OB≥0.30,DL≥0.18 was used to select the active compound of the Radix Bupleuri—Paeoniae Radix Alba drug pair and the corresponding target.Using the Pubchem platform to obtain the target Canonical SMILES number,Predict and obtain effective targets through SwissTargetPrediction and Targetnet databases.Using GeneCards and OMIM databases to obtain gene targets for liver injury diseases.Veen 2.1 platform for topological analysis,to obtain the intersection targets of disease and active components.Import of the intersection targets into the STRING database and get the PPI network.The target network using a PPI threshold of 0.9 hide the free targets.The PPI visualization maps and the intersection targets were downloaded.TSV file.Use Excel to establish"medicine-active ingredient-target"table,import Cytoscape 3.9 software to build relationship network,and visualize.Use DAVID database to make Radix Bupleuri—Paeoniae Radix Alba drug pair targets against liver damage for GO function and KEGG enrichment analysis,obtain the data and use micro-letter data visualization platform.According to the Degree value,the top 5 core targets and the core active components of Radix Bupleuri—Paeoniae Radix Alba drug pair were connected by Auto Dock Vina v.1.2.0 software,and the protein binding energy heat map and visualization map were obtained.Results 27 active ingredients were obtained by network pharmacological analysis,including kaempferol,isorhamnetin,quercetin and β-sitosterol.216 core targets of Radix Bupleuri—Paeoniae Radix Alba drug pair against liver injury,and the top 5 targets were AKT1,TNF,IL6,VEGFA and EGFR.KEGG enrichment analysis showed that Radix Bupleuri—Paeoniae Radix Alba drug pair against liver injury mainly involved PI3K/AKT signaling pathway,MAPK signaling pathway,etc.Molecular docking results showed that the binding energy conformation of the active component with the core target.Conclusion Radix Bupleuri—Paeoniae Radix Alba drug pair may play a role in fighting liver injury by acting on AKT1,TNF,IL6,VEGFA,EGFR,regulating PI3K/AKT signaling signaling pathway,MAPK signaling pathway.关键词
柴胡/白芍/药对/网络药理学/分子对接/肝损伤Key words
Radix Bupleuri/Paeoniae Radix Alba/Drug pair/Network pharmacology/Molecular docking/Liver injury分类
医药卫生
