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

目的:采用网络药理学和分子对接方法研究苗药见血飞干预类风湿关节炎作用机制,为基础研究及临床研究提供依据。方法:文献检索筛选见血飞的活性成分,通过Swiss ADME网站预测药物靶点,利用Genecards数据库、DisGeNet数据库、DRUGBANK数据库、OMIM数据库、MalaCard数据库及TTD数据库筛选类风湿关节炎相关靶点;采用CytoScape 3.8.2软件构建蛋白互作网络及活性成分-关键靶点-通路;使用R语言进行GO富集分析和KEGG通路富集分析;使用Molecular Operating Environment(MOE)进行分子对接。结果:预测TLR4、CASP3、PTGS2、MMP-9是见血飞干预类风湿关节炎的关键靶点;分子对接表明Decarine、飞龙掌血素、白屈菜红碱、二氢白屈菜红碱、珊瑚菜内酯、橙皮素、Oxychelerythrine和茵芋碱与TLR4、CASP3、PTGS2、MMP-9对接结合力平均值-5.92 kcal·mol^(-1)。结论:通过网络药理学和分子对接方法,初步揭示了见血飞干预类风湿关节炎的潜在机制。关键靶点包括TLR4、CASP3、PTGS2和MMP-9,进一步实验验证有望为见血飞的临床应用提供理论支持。

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.