Exploration of the mechanism of Scutellariae Radix-Coptidis Rhizoma in the prevention and treatment of type 2 diabetes mellitus based on network pharmacology and molecular docking technology
Objective To investigate the mechanism of Scutellariae Radix-Coptidis Rhizoma medicine pair in the prevention and treatment of type 2 diabetes mellitus(T2DM)based on network pharmacology and molecular docking techniques.Methods The active components and corresponding targets of Scutellariae Radix-Coptidis Rhi-zoma were collected by TCMSP,and analyzed and sorted by Perl script and UniProt database.T2DM related targets were collected from Drugbank,online Human Mendelian Genetics(OMIM),Pharmacogenetics and Pharmacogeno-mics Knowledge Base(PharmGKB),and Therapeutic Target Database(TTD),and a Venn diagram of the intersec-tion targets of drugs acting on diseases was drawn.The CytoNCA plugin in Cytoscape3.8.0 is used to screen core targets.Gene ontology(GO)and the Kyoto Encyclopedia of Genes and Genomes(KEGG)were analyzed for inter-section targets.Finally,Vina software was used for molecular docking of key components and core targets.Results A total of 50 effective ingredients of Scutellariae Radix-Coptidis Rhizoma were selected,14 in Coptidis Rhizoma,36 in Scutellariae Radix with 201 related targets and 37 intersecting targets obtained by intersecting with 425 targets of T2DM.6 key components(stigmasterol,β-sitosterol,baicalin,oroxylin A,quercetin,berberine)were screened out through the"active ingredient-target"interaction network.The top 5 core targets were prostaglandin peroxidase syn-thetase 2(PTGS2),interleukin1b(IL1B),cytochrome P450 1A1(CYP1A1),trend factor interleukin-8(CXCL8),peroxisomal proliferator-activated receptor γ(PPARG).GO enrichment analysis showed that the gene function of Scutellariae Radix-Coptidis Rhizoma on T2DM was mainly concentrated in the process of vascular diameter regula-tion,active protein linking of adrenergic receptor and catecholamine binding.KEGG enrichment and screening re-sulted in 30 signaling pathways(P＜0.05),mainly involving interleukin-17(IL-17)signaling pathway,cyclic guanosine phosphate protein kinase G(cGMP-PKG)signaling pathway,lipid decomposition regulation of adipo-cytes,etc.Molecular docking results showed that quercetin,oroxylin A,baicalein,and stigmasterol had good binding activity with core targets PTGS2,CYP1A1,IL1B,PPARG and CXCL8.Conclusion Scutellariae Radix-Coptidis Rhizoma can improve blood circulation,regulate inflammatory cytokines and lipomolysis in adipocytes by targeting PTGS2,CYP1A1,IL1B,PPARG and CXCL8 through active ingredients stigmasterol,β-sitosterol,baicalin,oroxylin A,quercetin,berberine.The regulation of cGMP-PKG signaling pathway and the synergistic effect on insulin recep-tors play a role in preventing and treating T2DM.
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