Exploring mechanism of leek seed in treating kidney yang deficiency based on network pharmacology and molecular docking
The paper intends to elucidate the molecular mechanism underlying the therapeutic effect of dandeli-on seeds on kidney yang deficiency through network pharmacology,bioinformatics,and molecular docking tech-niques.Firstly,the TCMSP database is used to screen the potential targets and active components of dandelion seeds,and disease targets are integrated using the OMIM database and Genecards database.Then,Venny2.1.0 tool is utilized to construct a Venn diagram from these two sets,revealing the shared targets.Secondly,the in-teractions between drugs and disease targets are investigated using the STRING11.0 database,and GO(Gene Ontology)enrichment analysis and KEGG pathway enrichment analysis are performed on the shared targets uti-lizing the DAVID database.Finally,Cytoscape3.9.1 software is employed to construct a network diagram de-picting the active components,targets,and pathways associated with the chives seeds,while AutoDock Tools software is used for molecular docking validation of proteins and components.Research shows that four active compounds are identified through screening,with 41 targets,and the primary active components of caiers seeds in treating renal yang deficiency syndrome are trans-resveratrol glucoside and β-sitosterol.High-throughput a-nalysis revealed its primary mode of action through regulation of coding inflammatory target proteins,involving neuroactive ligand-receptor interactions,calcium signaling pathways,cancer-related pathways,neurodegenera-tive diseases,and cyclic adenosine monophosphate signal transduction pathways.Molecular docking revealed that the key bioactive components in shepherd's purse seeds interact with their target protein through hydrogen bonds,mainly by binding to amino acid residues such as Asn-35,Thr-272,Lys-297,and Glu-140,thereby regu-lating the expression of the target.
leek seedsdeficiency of kidney yangmolecular dockingnetwork pharmacologytargets
万方数据
维普
