Exploration on the mechanism of Niuxi-Roucongrong-Shanzhuyu in the treatment of Parkinson's disease based on network pharmacology and molecular docking
Objective:Analyzing and exploring the mechanism of action of Niuxi(Radix Achyranthis Bidentatae)-Roucongrong(Herba cistanches)-Shanzhuyu(Fructus Corni)in the treatment of Parkinson's disease based on network pharmacology and molecular docking.Methods:Use TCMSP to search for the effective ingredients and targets of Niuxi,Roucongrong,and Shanzhuyu.TCMSP was used to query drug ingredients and 2D structure of ingredients,and import them into the PubChem database to query corresponding Canonical SMILES for ingredients.Import SwissTargetPrediction to obtain corresponding target points for ingredients.Import the 2D structure of components into the PharmaMapper database to obtain component targets.Import drugs,components,and targets into Cytoscape software to construct a drug component target network.Predict Parkinson's related disease targets using four databases:GeneCards,PharmaGKB,DrugBank,and Therapeutic Target Database.Import the target of the components of Niuxi,Roucongrong,and Shanzhuyu into Venny 2.1,respectively,to obtain the drug disease intersection target.Import the intersection targets into the STRING database,construct a protein-protein interaction network diagram,use CytoNCA APP and R language to obtain the core targets,and obtain the core target network diagram.Perform gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis on the intersection targets mentioned above through the Metascape database.Use Autodock Vina 1.1.2 to perform molecular docking between the highest degree core components of Achyranthes bidentata,Cistanche deserticola,and Cornus officinalis and their core targets.Results:Eight core components of the drug were obtained,mainly Quercetin,Wogonin,beta sitosterol,Kaempferol,Stigmasterol,Palmatine,Arachidonate,and Poriferast-5-en-3beta-ol.12 core targets,mainly peroxisome proliferator activated receptor gamma,RAC alpha serine/threonine protein kinase,estrogen receptor 1,caspase-3,albumin,and epidermal growth factor receptor.
Parkinson's diseaseNiuxi-Rouzongrong-ShanzhuyuNetwork pharmacologyMechanism of actionMolecular docking
NETL
NSTL
万方数据
