基于网络药理学和分子对接技术探究血满草治疗骨折的作用机制OA

Objective:The core components,targets and pathways of Sambucus adnata Wall.for the treatment of bone fracture were predicted by network pharmacology,validated with the help of molecular docking technology and initially explored the mecha-nism of action.Methods:Through literature research on the chemical composition of Sambucus adnata Wall,combined with data-bases such as TCMSP and PubChem,active components were screened out and their corresponding targets were identified.These were then mapped against fracture disease targets obtained from databases like GeneCards to derive intersecting targets.Construction of"TCM-active ingredient-disease target"network and PPI network using Cytoscape 3.10.0 software and String database.Perform GO functional analysis and KEGG pathway enrichment analysis using the DAVID database.Finally,molecular docking technology was employed to validate the interaction between the active ingredient and the key target.Results:A total of 17 major active compo-nents of Sambucus adnata Wall.and their corresponding 357 target genes were identified,along with 2265 fracture disease target genes.The intersection yielded 127 target genes,from which 5 core active components and 12 core target genes were further screened out.The results of enrichment analysis showed that the key pathways of Sambucus adnata Wall.in the treatment of fracture were cAMP signaling pathway,cGMP-PKG signaling pathway,JAK-STAT signaling pathway and so on.The molecular docking results showed that the five core components of Sambucus adnata Wall.had high binding activities with key core targets.Conclusion:Sambucus adnata Wall.mainly treats fracture through the process of multi-component-multi-target-multi-pathway,mainly acting on the targets of MMP9,PTGS2,AKT1,ESR1,EGFR,etc,and through regulating the pathways of cAMP,cGMP-PKG,and JAK-STAT,it exerts the effects of analgesia and anti-inflammation,activating blood circulation and removing blood sta-sis,osteoclast proliferation and osteogenic differentiation,etc,so as to treat the fracture.This provides a theoretical basis for further research and clinical application of this drug.