摘要
目的:基于网络药理学和分子对接技术,探讨金藤清痹颗粒治疗痛风的作用机制。方法:通过中药系统药理学数据库与分析平台和文献检索,收集金藤清痹颗粒的活性成分及作用靶点,通过DisGeNET、GeneCards数据库检索痛风的相关疾病靶点。利用Cytoscape 3.9.0软件构建药物-成分-预测靶点网络、痛风的蛋白质-蛋白质相互作用网络及药物-成分-靶点-通路网络。利用R软件R Studio对潜在靶点进行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,并利用Pathway Builder Tool软件绘制部分关键通路图。应用Autodock软件对筛选出的有效成分和关键靶点进行分子对接。结果:检索得到构成金藤清痹颗粒的11味药材共153个活性成分、873个预测靶点,得到痛风的潜在交集靶点148个。GO功能富集分析过程涉及2 378条生物过程、118条细胞组分和159条分子功能,共2 655个条目。KEGG通路富集分析得到癌症通路、C型凝集素受体信号通路、磷脂酰肌醇3激酶-蛋白激酶B信号通路、肿瘤坏死因子信号通路和Toll样受体信号通路等162条通路。分子对接结果显示,关键成分与相关靶点之间结合能较低,亲和力较好。结论:本研究验证和预测了金藤清痹颗粒中的有效成分能通过作用多个靶点、调控多条通路实现对痛风的治疗,为其作用机制的研究与临床应用提供了思路。
OBJECTIVE:To explore the mechanism of Jinteng Qingbi granules in the treatment of gout based on network pharmacology and molecular docking technology.METHODS:Active components and effect targets were collected through Traditional Chinese Medicines Systems Pharmacology Platform and literature retrieval.Disease genes related to gout were retrieved by DisGeNET and GeneCards database.Drug-component-predicted target network,gout related protein-protein interaction network,drug-component-target-pathway network were constructed by Cytoscape 3.9.0.Gene Ontology(GO)function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed for potential targets by using R software R Studio.Pathway Builder Tool software was used to draw the partial pathway diagram.Autodock software was used to conduct molecular docking on the screened key components and core targets.RESULTS:A total of 153 active components and 873 predicted targets were screened from 11 drugs of Jinteng Qingbi granules,and 148 potential targets of gout were selected.GO enrichment analysis involved 2378 biological processes,118 cell components and 159 molecular functions,with a total of 2655 entries.Totally 162 pathways including cancer pathway,C-type lectin receptor signaling pathway,phosphatidylinositol 3 kinase-protein kinase B signaling pathway,tumor necrosis factor signaling pathway and Toll-like receptor signaling pathway were obtained by KEGG pathway enrichment analysis.Molecular docking results showed that the binding energy between key components and related targets was low and the affinity was considerable.CONCLUSIONS:The study verifies and predicts that active components of Jinteng Qingbi granules can achieve the treatment efficacy of gout by acting on multiple targets and regulating multiple pathways,and provides ideas for the study of mechanism and clinical application.
作者
李嘉琪
金政森
翟弋焱
陈美琳
时锐
黄佳奇
张景媛
张繁芹
陆珊
陶晓宇
高艺菲
林一凡
吴嘉瑞
LI Jiaqi;JIN Zhengsen;ZHAI Yiyan;CHEN Meilin;SHI Rui;HUANG Jiaqi;ZHANG Jingyuan;ZHANG Fanqin;LU Shan;TAO Xiaoyu;GAO Yifei;LIN Yifan;WU Jiarui(School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 100029,China)
出处
《中国医院用药评价与分析》
2024年第5期526-531,共6页
Evaluation and Analysis of Drug-use in Hospitals of China
基金
国家自然科学基金资助项目(No.82074284)。
关键词
金藤清痹颗粒
痛风
网络药理学
分子对接
Jinteng Qingbi granules
Gout
Network pharmacology
Molecular docking
作者简介
李嘉琪,硕士研究生。研究方向:临床中药学。E-mail:L18235778875@163.com;通信作者:吴嘉瑞,教授。研究方向:临床药物上市后再评价。E-mail:exogamy@163.com。
