基于网络药理学与分子对接探索疏脑解郁汤治疗烟雾病伴焦虑抑郁的作用机制OA

Objective:By using network pharmacology combined with molecular docking,to explore the potential mechanism of the Shu'nao Jieyu decoction(疏脑解郁汤)in treating moyamoya disease complicated with anxiety and depression.Methods:Active ingredients and their corresponding targets of the Shu'nao Jieyu decoction were identified using the TCMSP.Disease-related target genes for moyamoya disease with anxiety and depression were obtained from the GeneCards and OMIM databases.By constructing a Venn diagram,overlapping targets were identified.A protein-protein interaction network was constructed using the STRING platform.A"drug ingredient-target"network was established and subjected to topological analysis using CytoScape software.GO enrichment analysis and KEGG pathway enrichment analysis were performed using the DAVID database.Molecular docking of the screened core ingredients and targets was carried out using AutoDock Vina software,with visualizations presented by PyMOL.Results:the Shu'nao Jieyu decoction was found to act through 276 effective components on 122 related target genes associated with moyamoya disease and anxiety-depression.KEGG enrichment analysis indicated that the regulatory mechanisms primarily involved biological signaling pathways related to protein binding,ATP binding,and protein tyrosine kinase activity.Molecular docking results demonstrated favorable binding affinities between core components(including echinatin,ligustrazine,isoliquiritigenin,8,6-dimethoxy-5,7,2',5'-tetrahydroxyflavone,and curcumol)and key targets such as GAPDH,TP53,TNF,AKT1,and IL-6.Conclusion:Preliminary research has confirmed the Shu'nao Jieyu decoction can treat anxiety and depression associated with moyamoya disease through the integrated effects of multiple components,multiple targets,and multiple pathways,providing theoretical support for further analysis of its pharmacological basis and mechanisms of action.