风湿病与关节炎2024，Vol.13Issue(7)：1-6,6.DOI:10.3969/j.issn.2095-4174.2024.07.001
基于网络药理学与分子对接方法探讨见血飞治疗类风湿关节炎的作用机制
Exploring the Mechanism of Jianxuefei in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking Method
摘要
Abstract
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.关键词
类风湿关节炎/见血飞/网络药理学/分子对接Key words
rheumatoid arthritis/Jianxuefei/network pharmacology/molecular docking引用本文复制引用
张雨晴,杨兵,黄新福,马武开,杨鹏..基于网络药理学与分子对接方法探讨见血飞治疗类风湿关节炎的作用机制[J].风湿病与关节炎,2024,13(7):1-6,6.基金项目
贵州省教育厅2023年度自然科学研究项目(黔教技[2023]017号) （黔教技[2023]017号）
贵州中医药大学国家与省级科技创新人才团队培育项目(贵中医TD合字[2022]004号) （贵中医TD合字[2022]004号）
贵州省中医风湿免疫病临床研究中心项目(黔科合平台人才[2020]2202号) （黔科合平台人才[2020]2202号）
