Based on Network Pharmacology and Molecular Docking Method to Explore the Mechanism of Aconite in the Treatment of E.coli Infected Calf Diarrhea
The main chemical components of aconite were screened through the TCMSP database and the potential targets of the main components were determined.The key targets of the aconite in the prevention and treatment of endometritis in dairy cows were obtained by searching for the intersection of related targets of calf diarrhea on GeneCard and DisGeNET,and the protein interaction(PPI)network was constructed.The DAVDE database was used to analyze the GO function and KEGG pathway enrichment of the core targets.Molecules and targets were docked through AutoDock software,and molecular results were visualized using PyMOL.The effective active ingredients were mainly Deltoin,Benzoylnapelline and Neokadsuranic acid B(neoglycerynic acid B),11,14-eicosadienoic acid(11,14-eicosadienoic acid),etc.,these drug components have 426 main targets,and 1330 related targets of calf diarrhea.There are 136 predicted targets for the prevention and treatment of dairy cow mastitis by aconite,mainly including IL-6(interleukin 6),CASP3(caspase 3),EGFR(epidermal growth factor receptor),ESR1(nuclear hormone receptor),MMP9(matrix metalloprotein kinase 9),etc.The enrichment analysis of the above 136 targets revealed the positive regulation of inflammatory response,vascular endothelial growth factor,ERK1 and ERK2 cascades,etc.nitric oxide synthase activity,steroid binding,zinc ion binding and other cellular components;Molecular functions such as extracellular matrix,cytoplasm,and nucleus,as well as PI3K-Akt signaling pathway,endocrine disorders,TNF signaling pathway,IL-17 signaling pathway,and cancer pathways.The molecular docking results showed that the main active components of Deltoin and Benzoylnapelline had good linking activity with the key targets IL-6 and CASP3.It can be seen that aconite can prevent and treat calf diarrhea caused by Escherichia coli through multi-component,multi-target and multi-pathway.
Chinese medicineNetwork pharmacologyMolecular dockingCalf diarrheaMechanism of action
NETL
NSTL
万方数据
