Mechanism of Aconiti Kusnezoffii Radix against Escherichia coli by UPLC-QTOF/MS technique combined with network pharmacology
Objective To elucidate the mechanism of action of the Aconiti Kusnezoffii Radix against Escherichia coli,employing advanced analytical and computational methods.Methods Utilizing UPLC-QTOF/MS,the main components in rat serum were identified.Network pharmacology approaches were used to identify the action targets.Cytoscape and STRING databases were employed to construct"component-target-disease"networks and protein-interaction maps.GO and KEGG pathway analyses were conducted to explore the potential mechanisms of action.Molecular modeling techniques were applied to assess the binding affinity of key blood entry components to target proteins.Results Aconiti Kusnezoffii Radix was found to contain 152 compounds and 40 blood-entry components,including 8 prototypical components and 32 metabolites.The study identified 928 relevant targets of Escherichia coli,with 90 intersecting targets of Aconiti Kusnezoffii Radix's action identified through the Venn diagram.PPI network analysis revealed that the blood-entry components primarily interacted with key proteins such as SRC,Bcl-2,EGFR,ESR1,JUN,and CASP3.GO functional enrichment analysis showed that the mechanism of action was mainly related to hormonal reaction,organic cyclic compound reaction and lipid reaction in biological processes.In cell localization,it is related to membrane raft,membrane microdomain,plasma membrane raft,etc.Molecular functions involve various activities of peptidases.KEGG pathway analysis suggested potential mechanisms such as focal adhesion,leukocyte transendothelial migration,natural killer cell-mediated cytotoxicity,Rap1 signaling pathway,cell gap junctions,and the extracellular trapping network of neutrophils.Molecular docking analysis showed that compounds like taurocholic acid,atractylodin,and evocarpine have a strong binding affinity to key proteins such as Bcl-2,EGFR,and ESR1.Conclusion Combined with UPLC-QTOF/MS technique,network pharmacological analysis and molecular docking simulation,the mechanism of action of Aconiti Kusnezoffii Radix against Escherichia coli,which provided scientific basis for further research and application of its antibacterial action.
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