文章摘要
程雨,王亿平.基于网络药理学和分子对接技术探讨芪藤消浊颗粒治疗慢性肾小球肾炎的作用机制[J].安徽医药,待发表.
基于网络药理学和分子对接技术探讨芪藤消浊颗粒治疗慢性肾小球肾炎的作用机制
投稿时间:2021-11-27  录用日期:2022-01-12
DOI:
中文关键词: 网络药理学  分子对接  芪藤消浊颗粒  慢性肾小球肾炎  作用机制
英文关键词: 
基金项目:国家自然科学基金项目(面上项目,重点项目,重大项目)
作者单位邮编
程雨 安徽中医药大学 230012
王亿平 安徽中医药大学第一附属医院 
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中文摘要:
      目的 通过网络药理学与分子对接技术,分析芪藤消浊颗粒治疗慢性肾小球肾炎(CGN)的物质基础及作用机制。方法 运用TCMSP、TCMID、HERB数据库收集芪藤消浊颗粒的活性成分及对应的靶点信息,药物靶点经过Uniprot、STITCH数据库校正为标准化基因名。应用DrugBank、GeneCards、OMIM、PharmGKB、TTD数据库检索收集慢性肾小球肾炎关系密切的疾病基因。使用Draw Venn Diagram对芪藤消浊颗粒药物靶点和CGN疾病基因取交集绘制韦恩图,运用Cytoscape软件构建“中药化合物-交集基因”网络获取核心活性成分。通过STRING数据库交集基因构建蛋白相互作用(PPI)网络,运用Cytoscape软件构建核心基因筛选网络获取核心靶点,利用DAVID数据库进行GO功能注释及KEGG通路富集分析,通过微生信及OmicronShare将结果可视化。最后,通过SailVina平台进行Autodock vina分子对接,输出结果运用PyMOL软件进行可视化,使用PLIP网站确定结合位点。结果 获取芪藤消浊颗粒中58种活性成分,核心活性成分可能为槲皮素、山奈酚、雷公藤甲素,CGN疾病基因1847个,药物与疾病交集靶点134个,核心基因筛选网络得到5个核心靶点分别为MAPK1、JUN、STAT3、RELA、IL6,KEGG通路富集结果显示可能主要通过作用于TNF信号通路、TOLL样受体信号通路、HIF-1信号通路、NOD样受体信号通路、NF-κB信号通路发挥治疗CGN的关键作用。分子对接结果表明核心活性成分能够与关键靶点蛋白稳定结合且具有较好的亲和力。结论 芪藤消浊颗粒治疗CGN可能主要通过槲皮素、山奈酚、雷公藤甲素等核心活性成分与关键靶点蛋白MAPK1、JUN、STAT3、RELA、IL6结合,参与多条信号通路及多种生物学过程从而发挥抑制炎症反应、调节免疫功能紊乱等功效。
英文摘要:
      Objective The mechanism of Qi Teng Xiao Zhuo granule in the treatment of chronic glomerulonephritis (CGN) was analyzed by network pharmacology and molecular docking technology. Methods The TCMSP, ETCM and HERB databases were used to collect the active components and corresponding target information of Qi Teng Xiao Zhuo granules. Drug targets were corrected to the standardized gene name by Uniprot and STITCH databases. The disease genes closely related to chronic glomerulonephritis were searched and collected by DrugBank, GeneCards, OMIM, PharmGKB and TTD databases. Draw Venn Diagram was used to draw the intersection between the drug target of Qi Teng Xiao Zhuo granule and CGN disease gene, and the Venn diagram was drawn. The “compound-intersection gene” network was constructed by Cytoscape software to obtain the core active components. The protein- protein interaction (PPI) network was constructed by the intersection genes in STRING database. The core gene screening network was constructed by using PPI network topology index and Cytoscape software to obtain the core targets. Go and KEGG pathway enrichment analysis of intersection targets were carried out by using DAVID database, and the results were visualized by WeiShengXin and OmicronShare. Finally, Autodock vina molecular docking was carried out through SailVina platform, the output results were visualized by PyMOL software, and the binding sites were determined by PLIP website. Results 58 active components in Qi Teng Xiao Zhuo granules were obtained. The core active components may be quercetin, kaempferol and triptolide. There are 1847 CGN disease genes and 134 drug disease intersection targets. The core gene screening network obtained 5 core targets, respectively MAPK1,JUN,STAT3,RELA and IL6. The enrichment results of KEGG pathway showed that it may mainly act on TNF signal pathway TOLL like receptor signaling pathway, HIF-1 signaling pathway, NOD like receptor signaling pathway, NF-κB signaling pathway plays a key role in the treatment of CGN. The results of molecular docking showed that the core active components could stably bind to the key target proteins and had good affinity. Conclusion Qi Teng Xiao Zhuo granule in the treatment of CGN may participate in multiple signal pathways and biological processes by combining core active components such as quercetin, kaempferol and triptolide with key target proteins MAPK1,JUN,STAT3,RELA and IL6, so as to inhibit inflammatory response and regulate immune dysfunction.
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