To study the therapeutic material basis and mechanism of Prunella vulgaris L-Ranunculus ternatus Thunb.drug pair in the treatment of hashimoto's thyroiditis based on network pharmacology and molecular docking technology
Objective To investigate the therapeutic material basis and potential mechanism of Prunella vul-garis L-Ranunculus ternatus Thunb.drug pair in the treatment of hashimoto's thyroiditis(HT)using network phar-macology and molecular docking technology.Methods The active ingredients and targets of the Prunella vulgaris L-Ranunculus ternatus Thunb.drug pair were screened using Traditional Chinese Medicine System Pharmacological analysis platform(TCMSP).Disease-related targets were obtained from DisGeNET database,and potential targets for treating HT with this drug pair were identified through cross-mapping between drugs and disease targets.A drug-ac-tive ingredient-target interaction network was constructed using Cytoscape 3.8.2 software.Protein-protein interaction(PPI)network analysis of intersection targets was conducted using STRING database and Cytoscape 3.8.2.Gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis were performed for intersection targets using the R Clusterprofiler package.Molecular docking of key active ingredients with important targets was verified using the CB-DOCK online platform.Results A total of 23 active components,including 197 corresponding targets,335 disease targets,and 38 intersection targets were identified.GO enrichment mainly involved biological processes such as reaction to lipopolysaccharide,regulation of reactive oxygen species me-tabolism,and activation of T cells.KEGG pathway enrichment analysis mainly involved AGE-RAGE signaling path-way in diabetic complications,tumor necrosis factor signaling pathway,interleukin-17 signaling pathway,fluid shear stress and atherosclerosis,Toll-like receptor signaling pathway,and Th17 differentiation among other pathways.Mo-lecular docking results showed that quercetin and luteolin had good binding activity with nuclear transcription factor κB inhibitor α(NFKBIA).Conclusion Prunella vulgaris L-Ranunculus ternatus Thunb.drug pair may regulate Th 17 cell differentiation and activation through quercetin and luteolin on NFKBIA and other targets to act on trea-ting HT.
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