基于网络药理学和分子对接技术的蒙药珍宝丸治疗类风湿性关节炎作用机制研究  

Study of the Mechanism of Mongolian Medicine Zhenbao Pill in Treating Rheumatoid Arthritis Based on Network Pharmacology and Molecular Docking Techniques

作　　者：周金龙 马广平 李润甜 裴媛媛 闭朝龙 陆景坤 朱晓伟 白文明 ZHOU Jinlong;MA Guangping;LI Runtian;PEI Yuanyuan;BI Chaolong;LU Jingkun;ZHU Xiaowei;BAI Wenming(Mengpeptide Pharmaceutical Co.,Ltd,Huhhot 010010,China;College of Pharmacy,Inner Mongolia Medical University,Huhhot 010110,China;Basic Medicine School of Inner Mongolia Medical University,Huhhot 010020,China)

机构地区：[1]蒙肽制药有限公司,内蒙古呼和浩特010010 [2]内蒙古医科大学药学院,内蒙古呼和浩特010110 [3]内蒙古医科大学基础医学院,内蒙古呼和浩特010020

出　　处：《中国民族医药杂志》2024年第9期55-61,共7页Journal of Medicine and Pharmacy of Chinese Minorities

基　　金：内蒙古自治区自然科学基金面上项目(2019MS02013);内蒙古自治区留学人员创新创业启动支持计划(DC1900003107);内蒙古医科大学面上项目(YKD2021MS022)。

摘　　要：目的:基于网络药理学和分子对接技术的整合研究策略,探讨蒙药珍宝丸治疗类风湿性关节炎(RA)可能的作用机制。方法:通过TCMSP、TCM-ID、ETCM、Swiss Target Prediction和相关文献数据库收集和整理蒙药珍宝丸潜在活性成分及对应的靶标。利用Genecards、OMIM、TTD和DisGeNET数据库检索RA相关的疾病靶点,整理获得珍宝丸活性成分与RA疾病的交集靶点。通过STRING数据库构建交集靶点的PPI网络;利用Cytoscape3.9.1软件绘制“中药-活性成分-潜在作用靶点”网络图,DAVID数据库进行GO和KEGG富集分析,并借助AutoDock软件完成关键化合物-靶点的分子模拟对接。结果:研究获得蒙药珍宝丸194个活性成分,207个交集靶点,其主要通过调控PI3K-Akt信号通路、JAK激酶-信号转导及转录激活因子信号通路和NF-κB信号通路等相关生物学通路,抑制促炎细胞因子与滑膜血管的生成、促进抗炎细胞因子的产生、调节免疫和氧化应激等反应,从而达到治疗RA的目的。分子对接结果显示,4个主要活性成分与5个核心靶点对接的结合能均<-5 kCal/mol,表明受体与配体具有较好的结合活性。结论:蒙药珍宝丸通过多成分作用于多靶点、多通路的模式发挥治疗RA的作用,可为珍宝丸治疗类风湿性关节炎的下一步研究及临床应用提供一定的理论依据。Objective:To explore the possible mechanism of the Mongolian Medicine Zhenbao pill in the treatment of Rheumatoid Arthritis based on the integrated research strategy of network pharmacology and molecular docking.Methods:The active ingredients and targets of Mongolian Medicine Zhenbao Pills were collected and collated through TCMSP,TCM-ID、ETCM、Swiss Target Prediction and related literature databases.The main targets of RA were obtained by Genecards、OMIM、TTD and DisGeNET databases.Meanwhile,the intersection targets of Zhenbao pill and RA were sorted out.Constructing common target protein interaction network by STRING platform.Gene Ontology(GO)term and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were conducted using DAVID database,and Cytoscape3.9.1 software was used to construct the“traditional Chinese medicine-active ingredient-potential target”network,and Autodock software was used to conduct docking between the core compound and target.Results:In this study obtained that 194 active components of Mongolian Medicine Zhenbao pill and 207 intersection targets,and then regulate PI3K-Akt signaling pathway,JAK kinase-signal transducer and activator of transcription pathway and NF-κb signaling pathway,the aim of RA therapy is to inhibit the angiogenesis of Proinflammatory cytokine and synovium,to promote the production of anti-inflammatory cytokines,to regulate the immune and oxidative stress responses.The results of molecular docking showed that the binding energies of the four key active components to the five core targets were all less than-5 kCal/mol,indicating that the receptors had good binding activity to the ligands.Conclusion:The Mongolian Medicine Zhenbao Pill can treat RA through multi-target and multi-pathway,which can provide a theoretical basis for the further research and clinical application of Zhenbao Pill in the treatment of Rheumatoid Arthritis.

关 键 词：蒙药珍宝丸 类风湿性关节炎 网络药理学 分子对接 作用机制 

分 类 号：R259[医药卫生—中西医结合]