Utilising network pharmacology and molecular dockingtoexplore the mechanism of Sangbaipi Decoction in the treatment of acute exacerbation of chronic obstructive pulmonary disease

摘要

Objective To explore themechanism of Sangbaipi Decoction(SBPD)in the treatment of acute exacer-bation of chronic obstructive pulmonary disease(AECOPD).Methods The active compounds of SBPD and targets of those active compounds were collectedfrom the TCMSP database.Then we built the AECOPD target database by OMIM,GeneCards,PharmGKB and DrugBank.The intersectional targets arethep-otentialtargets of SBPD in the treatment ofAECOPD.We built"Potential Active Compounds-Drug-AECOPDTargets"Network via Cytoscape software.Weconstruct the Protein-Protein Inter-action(PPI)network through STRING database.We analyze the PPI network and“Potential Active Compounds-Drug-AECOPD Targets”Network via CytoNCA,then we got the core targets and key active compounds of SBPDin the treatment ofAE-COPD.TheGeneOntology(GO)function enrichment and KEGG pathway enrichment on the intersection targets were analyzed by R software.The key active compounds is molecularly docked with the core target protein receptors through AutoDock Vina soft-ware,and the 2D ligand-protein interaction diagramsare drawn through LigPlot 2.2 software.ResultsThere were 109 active compounds,205 targets of SBPD.2837 targetsrelated to AECOPD were picked out.157 intersectional targets were obtained from the two datas.We get 3 coretargets(TP53,JUN,VEGFA)and five key active compounds(quercetin,luteolin,kaempferol,wogonin,arachidonic acid)of SBPD.The GO function enrichment analysis showed that 2552 entries(P<0.05),of which there were 2261 biological processes(BP)items,and 84 related items of cell composition(CC),and 207 molecular function(MF)items.KEGG pathway enrichment analysis showed that 167 signaling path-ways(P<0.05),mainly including IL 17 signaling pathway,TNF signaling pathway,HIF-1 signaling pathway.The molecular dock-ing structure shows that the key active compounds of SBPD have good affinities with the core targets.ConclusionSBPD may treatAECOPD by anti-inflammatory,anti-oxidation,airway mucus secretion reduction,and pulmonary vascular remodeling reduction.