基于网络药理学与分子对接探讨黄芪治疗溃疡性结肠炎的作用机制郝民琦王佳慧李晓玲李海龙吴玉泓R285;R574.1文献标志码A1001-0408（2021）10-1215-09DOI10.6039/j.issn.1001-0408.2021.10.10摘要目的：预测黄芪对溃疡性结肠炎（UC）的可能作用靶点与机制，为临床应用黄芪治疗UC的后续研究提供参考。方法：经中药系统药理学分析平台数据库（TCMSP）和UniProtKB数据库检索黄芪的活性成分及其对应靶点基因，经GeneCards数据库检索UC疾病相关靶点基因，借助Venny2.1.0在线作图工具获取黄芪与UC的交集靶点基因，并应用Cytoscape3.7.0软件构建“药物-化合物-交集靶点”相互作用网络。利用STRING数据库获取交集靶点的蛋白质-蛋白质相互作用关系（PPI）网络，并应用Cytoscape3.7.0软件进行可视化分析和拓扑学分析以获取核心靶点基因。借助DAVID数据库对交集靶点基因进行基因本体（GO）功能注释及KEGG通路富集，并应用Cytoscape3.7.0软件构建“靶点-通路”富集网络。通过AutoDockvina1.1.2软件将度值排名前5位的活性成分与核心靶点基因编码蛋白进行分子对接，应用DiscoveryStudio3.5软件绘制结合模式图。结果：黄芪中共有化合物143个，共筛选出了活性成分20个，对应的靶点基因189个;UC疾病相关靶点基因共4356个。黄芪（涉及14种活性成分）与UC的交集靶点基因有126个。PPI网络中的核心靶点基因为AKT1、MAPK1、RB1、JUN等。GO功能注释共得到GO条目2294个（q值关键词黄芪;活性成分;溃疡性结肠炎;网络药理学;分子对接;作用机制StudyontheMechanismofAstragaliRadixintheTreatmentofUlcerativeColitisBasedonNetworkPharmacologyandMolecularDockingHAOMinqi1，2，3，WANGJiahui1，2，LIXiaoling1，2，LIHailong2，4，WUYuhong1（1.SchoolofBasicMedicine，GansuUniversityofTCM，Lanzhou730000，China;2.KeyLaboratoryofDunhuangMedicineandItsTransformationofMinistryofEducation，GansuUniversityofTCM，Lanzhou730000，China;3.KeyLaboratoryofTCMMiningandInnovationTransformation，GansuUniversityofTCM，Lanzhou730000，China;4.FirstClinicalMedicialSchool，GansuUniversityofChineseMedicine，Lanzhou，730000，China）ABSTRACTOBJECTIVE：TopredictthepotentialtargetandmechanismofAstragaliRadixinthetreatmentofulcerativecolitis（UC），andtoprovidereferencefortheclinicalapplicationofAstragaliRadixinthetreatmentofUC.METHODS：TheactivecomponentsandtheircorrespondingtargetgenesofAstragaliRadixwereretrievedbyTCMSPandUniProtKBdatabase.TherelatedtargetgenesofUCweresearchedbyGeneCardsdatabase.TheintersectiontargetgenesofAstragaliRadixandUCwereobtainedbyVenny2.1.0onlinemappingtool，andinteractionnetworkof“drug-compound-intersectiontarget”wasconstructedbyusingCytoscape3.7.0software.PPInetworkofintersectingtargetswasobtainedbyusingSTRINGdatabase，andthevisualizationanalysisandtopologicalanalysiswerecarriedoutbyusingCytoscape3.7.0softwaretoobtainthecoretargetgenes.ByusingDAVIDdatabase，thegeneontology（GO）functionannotationandKEGGpathwayenrichmentofintersectingtargetgeneswerecarriedout，andthe“target-pathway”enrichmentnetworkwasconstructedbyusingCytoscape3.7.0software.ThroughAutoDockvina1.1.2software，thetopfiveactivecomponentsinthelistofdegreevaluewerelinkedwiththeproteinencodedbythecoretargetgenes;DiscoveryStudio3.5softwarewasappliedtodrawoutbindingpatternmap.RESULTS：Therewere143compoundsinAstragaliRadix，20activecomponentswerescreenedout，and189correspondingtargetgeneswereselected;therewere4356UCdiseaserelatedtargetgenes.Therewere126intersectiontargetgenesofAstragaliRadix（involving14activecomponents）andUC.ThecoretargetgenesinPPInetworkwereAKT1，MAPK1，RB1，JUN，etc.Atotalof2294GOitems（qvalueKEYWORDSAstragaliRadix;Activeingredients;Ulcerativec...