Exploration of the molecular mechanism of Codonopsis anti-Alzheimer's disease based on net-work pharmacology and molecular docking
Objective To investigate the molecular mechanism of Codonopsis in treating Alzheimer's disease using network pharmacology and molecular docking technology.Methods The primary medicinal constituents of Codonopsis were sourced from TCMSP,TCM-ID,and BATMAN databases.Target prediction of Codonopsis constituents was conducted via PharmMapper,Super-PRED,Swiss Target Prediction,and ETCM platforms.Alzheimer's disease-related targets were retrieved from GeneCards,OMIM,PharmGKB,and DisGeN-ET databases.The common targets of Codonopsis involved in Alzheimer's disease were identified through EVenn intersection.Subse-quently,the"Codonopsis-ingredients-targets-Alzheimer's disease"network diagram was constructed using Cytoscape 3.8.1.Target protein-protein interaction(PPI)analysis was performed using the STRING database,and core targets were screened and visualized u-sing Cytoscape 3.8.1.GO gene function and KEGG signaling pathway enrichment analyses were conducted using the DAVID database.Molecular docking between core targets and active ingredients was carried out using PyMoL 2.6.0,AutoDockTool 1.5.7,and OpenBabel 2.4.1 software.Results The primary medicinal molecules in Codonopsis were Perlolyrine,Stigmasterol,and Taraxerol.There were 88 intersection targets implicated in Alzheimer's disease,with 5 core targets identified as EGFR,SRC,PAK2,IGF1R,and PTPN11.Func-tional analysis of GO gene function revealed that 42 core targets were associated with biological processes(BP),12 with cellular compo-nents(CC),and 20 with molecular functions(MF).KEGG signaling pathway enrichment analysis indicated that intersection targets were involved in 149 cellular signaling pathways.Molecular docking results demonstrated tight binding and low binding energy for SRc-taraxidol,JAK2-ligustrindole,SRC-ligustrindole,IGFR-ligustrindole,and IGFR-stigasterol.Conclusion The medicinal constitu-ents of tetramethylpyl,stigasterol,and taraxidol in Codonopsis exhibit potential for treating Alzheimer's disease through multi-target and multi-pathway mechanisms.
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