摘要
目的:基于网络药理学和分子对接方法研究寒湿阻肺方治疗新型冠状肺炎(COVID-19)的活性成分及作用机制。方法:通过TCMSP数据库检索寒湿阻肺方中中药的化学成分和各成分作用靶点,使用GeneCards数据库对疾病靶点进行检索,使用Cytoscape构建药物-活性成分-交集靶点网络图,通过Metascape对药物和疾病的交集基因进行GO富集以及KEGG通路富集分析。使用Autodock Vina软件进行分子对接,选择最佳的结合靶点。结果:通过筛选,得到寒湿阻肺方共有31个活性成分以及266个相对应靶点,COVID-19疾病相关的基因272个,其中50个与药物密切相关。其中潜在活性成分为槲皮素、β-谷甾醇、汉黄芩素、葛花苷元、山柰酚,关键蛋白是IL-6、TNF、MAPK3、CASP3、TP53、MAPK8、MAPK1、IL-1β、PTGS2等。KEGG通路显示寒湿阻肺方主要用于抗炎、抗病毒、抗肿瘤、抗凋亡途径;分子对接结果显示寒湿阻肺方中的主要成分与COVID-19的ACE2和SARS-CoV-23CL水解酶有较好的亲和作用。结论:寒湿阻肺方可能主要通过抗炎,抗病毒等作用对COVID-19发挥潜在的防治作用。
Objective:To explore the potential active ingredients and mechanism of action of Hanshizufei Formula in the treatment of COVID-19 based on the network pharmacology and the molecular docking method.Methods:TCMSP database was used to retrieve the chemical components and the targets of each component of Hanshizufei.The disease target was retrieved by GeneCards database.Cytoscape was used to construct the drug-active component-target network.The GO function enrichment and KEGG pathway analysis of the target protein were carried out by Metascape.Autodock Vina software was used for the molecular docking to select the binding target.Results:A total of 31 active ingredients and 266 corresponding targets were screened from Hanshizufei formula.272 COVID-19 disease related genes were selected,in which 50 genes were closely related.The potential active components were quercetin,beta-sitosterol,wogonin,irisolidone,kaempferol.The key proteins were IL6,TNF,MAPK3,CASP3,TP53,MAPK8,MAPK1,IL1B,PTGS2,etc.KEGG pathway showed that Hanshizufei Formula mainly activated anti-inflammatory,anti-virus,anti-tumor and anti-apoptosis pathways.Molecular docking results showed that the main ingredients from Hanshizufei Formula had the good affinity with the ACE2 and SARS-CoV-23CL hydrolysis of COVID-19.Conclusion:Hanshizufei Formula may play a potential role on preventing and treating COVID-19 through anti-inflammatory and anti-virus effects.
作者
张盼
王川
邹俊波
刘继平
王斌
王征
张珍
Zhang Pan;Wang Chuan;Zou Junbo;Liu Jiping;Wang Bin;Wang Zheng;Zhang Zhen(Department of Pharmacology,Shaanxi University of Chinese Medicine/Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine/Key Laboratory of Traditional Chinese Medicine Basic and New Drug Research of Shaanxi Province,Xianyang 712046;Shaanxi Traditional Chinese Medicine Resources Industrialization Collaborative Innovation Center,Xianyang 712046)
出处
《中药药理与临床》
CAS
CSCD
北大核心
2020年第5期38-44,共7页
Pharmacology and Clinics of Chinese Materia Medica
基金
国家自然科学基金(编号:81800401)
陕西中医药大学学科创新团队(编号:2019-YL13)
陕西高校青年科技创新团队(陕教[2019]90号)。
