Exploring the Mechanism of Jianxuefei in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking Method
Objective:To investigate the mechanism of Miao medicine Jianxuefei(Root of Spinyleaf Pricklyash)in the intervention of rheumatoid arthritis(RA)using network pharmacology and molecular docking method,and provide a basis for basic and clinical research.Methods:Literature search was conducted to screen the active ingredients in Jianxuefei.Drug targets were predicted through the website Swiss ADME,and RA related targets were screened using databases Genecards,DisGeNet,DRUGBANK,OMIM,MalaCard,and TTD.Protein interaction network and active ingredient key target pathway was constructed using software CytoScape 3.8.2.GO enrichment analysis and KEGG pathway enrichment analysis were performed using R language.Molecular Operating Environment(MOE)was used for molecular docking.Results:TLR4,CASP3,PTGS2,and MMP-9 were predicted to be key targets for the intervention of RA in the blood.Molecular docking showed that the average binding affinity of Decarine,Phellinin,Chelerythrine,DihydroChelerythrine,Coranolactone,Hes peretin,Oxychelerythrine,and Coloane to TLR4,CASP3,PTGS2,and MMP-9 was-5.92 kcal·mol-1.Conclusion:Through network pharmacology and molecular docking method,the potential mechanism of Jianxuefei's intervention in RA has been pre-liminarily revealed.The key targets include TLR4,CASP3,PTGS2,and MMP-9,and further experimental validation is expected to provide theoretical support for the clinical application of Jianxuefei.
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