| 引用本文: |
姚昆鹏,刘起立,张道平,刘佑晖,蔡虎志,陈新宇.湖南省新冠肺炎新版成人预防方干预新型冠状病毒肺炎的网络药理学研究[J].湖南中医药大学学报,2022,42(5):785-793[点击复制] |
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| 湖南省新冠肺炎新版成人预防方干预新型冠状病毒肺炎的网络药理学研究 |
| 姚昆鹏,刘起立,张道平,刘佑晖,蔡虎志,陈新宇 |
| (湖南中医药大学, 湖南 长沙 410208;湖南中医药大学第一附属医院, 湖南 长沙 410007) |
| 摘要: |
| 目的 采用网络药理学及分子对接技术研究湖南省新冠肺炎新版成人预防方干预新型冠状病毒肺炎（corona virus disease 2019, COVID-19）的药物成分、作用靶点及潜在通路。方法 利用TCMSP、BATMAN-TCM数据库筛选湖南省新冠肺炎新版成人预防方的活性成分及药物作用靶点，应用GeneCards等平台检索COVID-19的疾病靶点，采用Cytoscape 3.8.0软件构建 “药物-成分-靶点”网络图，运行STRING数据库进行靶蛋白质相互作用（protein-protein interaction, PPI）分析，使用R语言数据包进行基因本体功能富集（gene ontology, GO）和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomics, KEGG）富集分析，预测其潜在机制，运用AutoDock Vina 1.5.6和 PyMol 2.4.0软件对湖南省新冠肺炎新版成人预防方中的关键活性成分与PPI中的核心蛋白进行分子对接验证。结果 经过筛选，得到湖南省新冠肺炎新版成人预防方的有效成分198种，涉及靶标175个，“药物-成分-靶点”图中筛选出94个交集基因。PPI网络显示，湖南省新冠肺炎新版成人预防方干预COVID-19主要涉及PTSG2、HSP90AA1、ESR1等核心蛋白，共有靶标的GO及KEGG富集分析结果主要涉及炎症-免疫调节、胞内信号转导、细胞凋亡、基因调控等多种生物学途径以及IL-17、TNF、HIF-1、AGE-RAGE等相关通路。分子对接验证提示槲皮素与核心靶蛋白MAPK3结合情况最佳，MAPK3为与关键化学成分结合活性最优的靶蛋白。结论 湖南省新冠肺炎新版成人预防方中主要化学成分可能作用于MAPK3、MAPK1、TP53、AP-1、p38等多种核心靶蛋白，激活/抑制IL-17、TNF等信号通路，介导炎症-免疫调节等生物学过程，从而发挥干预COVID-19的作用。 |
| 关键词: COVID-19 湖南省 新冠肺炎新版成人预防方 网络药理学 分子对接 核心靶蛋白 信号通路 |
| DOI：10.3969/j.issn.1674-070X.2022.05.016 |
| 投稿时间：2021-08-09 |
| 基金项目:国家自然科学基金项目（81704061，81173213）；湖南省创新性省份建设专项抗击新冠肺炎项目（2020SK3009）；湖南省科学技术厅重点领域研发计划（2019SK2321）；湖南省科技人才托举工程项目（2020TJ-N01）；湖南省发改委创新引导专项（湘发改投资2019-412号）；湖南省中医药管理局心病“四时调阳”重点研究室建设专项；湖南省中医学“双一流”学科建设项目。 |
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| Network pharmacology study on the intervention of the new version of adult prevention prescription in Hunan Province on COVID-19 |
| YAO Kunpeng,LIU Qili,ZHANG Daoping,LIU Youhui,CAI Huzhi,CHEN Xinyu |
| (Hunan University of Chinese Medicine, Changsha, Hunan 410208, China;The First Affiliated Hospital of Hunan University of Chinese Medicine, Changsha, Hunan 410007, China) |
| Abstract: |
| Objective To study the drug components, targets and potential pathways of the new version of adult prevention prescription in Hunan Province on COVID-19 based on network pharmacology and molecular docking technology. Methods The TCMSP and BATMAN-TCM databases were used to screen the active components and drug targets of the new version of adult preventive prescriptions in Hunan Province on COVID-19. The disease targets of COVID-19 were searched by GeneCards and other platforms. The Cytoscape 3.8.0 software was used to construct the "drug-component-target" network diagram. The STRING database was used for protein-protein interaction (PPI) analysis. The R language packet was used for gene ontology (GO) and Kyoto encyclopedia of genes and genomics (KEGG) enrichment analysis to predict its potential mechanism. AutoDockVina 1.5.6 and PyMol 2.4.0 software were used to verify the molecular docking between the key active components in the new version of adult preventive prescriptions in Hunan Province on COVID-19 and the core proteins in PPI. Results After screening, a total of 198 active ingredients, involving 175 targets, of the new version of adult preventive prescriptions in Hunan Province on COVID-19 were obtained. In the "drug-component-target" diagram, 94 intersection genes were screened. The PPI network of the new version of adult preventive prescriptions in Hunan Province on COVID-19 was mainly involved in PTSG2, HSP90AA1, ESR1 and other core proteins. GO and KEGG enrichment analysis results of common targets were mainly involved in inflammatory-immune regulation, intracellular signal transduction, apoptosis, gene regulation and other biological pathways, as well as IL-17, TNF, HIF-1, AGE-RAGE and other related pathways. Molecular docking showed that quercetin had the best binding activity with the core target protein MAPK3, and MAPK3 was the target protein with the best binding activity of the key chemical components. Conclusion The main chemical components in the new version of adult prevention prescription in Hunan Province on COVID-19 may act on a variety of core target proteins such as MAPK3, MAPK1, TP53, AP-1 and p38, activate/inhibit signaling pathways such as IL-17 and TNF, mediate biological processes such as inflammation and immune regulation, thus playing a role in the intervention of COVID-19. |
| Key words: COVID-19 Hunan Province the new version of adult prevention prescription on COVID-19 network pharmacology molecular docking core target protein signaling pathway |
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