基于网络药理学和分子对接探讨当归补血汤治疗围绝经期骨质疏松症OA

Objective:To systematically identify and validate the active components,key targets,and action pathways of the Danggui Buxue decoction(当归补血汤)in regulating perimenopausal osteoporosis(PMO)using network pharmacology and molecular docking,aiming to elucidate its potential molecular mechanisms in alleviating PMO.Methods:TCMSP was used to retrieve and extract the chemically active components and potential targets of the Danggui Buxue decoction.Subsequently,multiple disease databases such as GeneCards and DrugBank were integrated to systematically screen for disease-associated genes highly correlated with PMO.After identifying common targets between the drug and the disease,Cytoscape software was used to construct a"drug-active component-target-disease"network.The key targets of the Danggui Buxue decoction were input into the STRING database to construct a protein-protein interaction network.Core nodes were screened based on topological parameters,and the core targets were subjected to GO annotation and KEGG pathway enrichment analysis using the clusterProfiler package in R language.A"drug-active component-core target-key pathway"interaction network was then constructed and visualised.Finally,AutoDock Tools software was used to perform molecular docking between core active components and core target proteins to validate their binding capacity.Results:A total of 22 active components and 121 disease-related intersection targets were identified.Core components included quercetin,kaempferol,oleanolic acid,β-sitosterol,etc.Core targets included TNF,MMP2,etc.Enrichment analysis suggested that potential mechanisms were concentrated in the regulation of the PI3K-Akt signalling pathway and osteoclast differentiation pathway.Molecular docking validation using AutoDock Tools showed that the core active components can form stable complexes with their corresponding target proteins.Conclusion:The Danggui Buxue decoction may exert its therapeutic effects on PMO through the synergistic action of its multiple components,targeting multiple targets and signalling pathways(such as the PI3K-Akt and osteoclast differentiation pathways).These findings provide a theoretical basis for the clinical applications of the Danggui Buxue decoction in treating PMO and offer new ideas for developing anti-osteoporosis drugs.