Mechanism of Sanmiao pill in the treatment of ankylosing spondylitis through network pharmacology and molecular docking technology
Objective To explore the mechanism of Sanmiao Pill in treating ankylosing spondylitis through network pharmacology and further analyze the related active ingredients and core targets using molecular docking technology.Methods TCMSP was used to retrieve the active ingredients and targets of Sanmiao Pill,while GeneCards,OM1M,PharmGKB,Therapeutic Target Database(TTD),and DrugBank databases were used to search for disease-related targets.Perl language was used for data analysis and classification,and R language was used to draw Venn diagrams to analyze the targets of Sanmiao pill in ankylosing spondylitis.The STRING network platform was used to search for the interactions between target proteins and export PPI network graphs.Cytoscape software was used to visualize the network relationship between the effective ingredients of the drug and disease-related targets.Bioconductor data and R language were used for data analysis and the generation of relevant bar charts,bubble charts,and pathway maps.PubChem and PDB databases were utilized for receptor and ligand information,and AutoDockTools was used for molecular docking and scoring.Results A total of 44 active ingredients were retrieved from Sanmiao pill,with 25 of them being associated with ankylosing spondylitis.There were 203 target genes for the active ingredients of Sanmiao pill,while there were 2 200 disease-related targets for ankylosing spondylitis,with 71 overlapping targets.GO and KEGG analyses revealed that Sanmiao pill treats ankylosing spondylitis through the IL-17 signaling pathway,TNF signaling pathway,Th17 signaling pathway,Osteoclast differentiation signaling pathway,and NF-kappa β signaling pathway.Sanmiao Pill contains multiple active ingredients that act on the core targets of ankylosing spondylitis,such as COX2 and MMP9.It was predicted that the active ingredients Rutaecarpine,Quercetin,and Baicalin could exert effects on the COX2 and MMP9 targets.Conclusion Sanmiao Pill treats ankylosing spondylitis through multiple targets,pathways and mechanisms.Rutaecarpine may represent a new mechanism for treating ankylosing spondylitis by acting on the COX2 and MMP9 targets.
NETL
NSTL
万方数据
