摘要
本文旨在通过网络药理学和分子对接的方法,解析参附注射液治疗COVID-19合并AKI的作用机制,为中医药治疗COVID-19合并AKI提供理论依据指导,通过TCMSP数据库获得参附注射液中红参、附子的化学成分并结合文献补充;通过Swiss Target Prediction数据库预测活性化学成分的作用靶点;通过GeneCards数据库筛选COVID-19及合并症AKI的靶点;通过DAVID数据库分别进行GO和KEGG富集分析;运用Cytoscape 3.8.0软件构建中药-成分-靶点-通路网络;AutoDock 4.2.6和PyMol进行核心成分与Mpro、ACE2的分子对接以及可视化处理。结果挖掘出参附注射液中139种活性成分,参附注射液治疗COVID-19及AKI共同靶点共64个,关键靶点涉及TNF、IL6、MAPK3、CASP3等,涉及低氧诱导因子-1信号通路、肿瘤坏死因子信号通路、PI3K-Akt信号通路、Toll样受体信号通路、细胞凋亡等67条。分子对接结果显示人参皂苷-Rc与ACE2、人参皂苷Rh2与Mpro有较好的结合能力。本研究揭示了参附注射液通过多成分、多靶点、多通路,发挥对抗细胞因子风暴,提高机体免疫,抗氧化应激,减少缺氧-复氧损伤等作用以治疗COVID-19合并AKI的网络药理分子机制。
This article aims to analyze the mechanism of Shenfu Injection in the treatment of COVID-19 combined with AKI through network pharmacology and molecular docking methods,and provide theoretical guidance for the treatment of COVID-19 combined with AKI in Chinese medicine.Obtain the chemical composition of red ginseng and aconite in Shenfu Injection through TCMSP database and supplement it with literature;Use the Swiss Target Prediction database to predict the targets of active chemical ingredients;use the GeneCards database to screen the targets of COVID-19 and comorbid AKI;The enrichment analysis of GO and KEGG was carried out through the DAVID database;the Chinese medicine-component-target-channel network was constructed using Cytoscape 3.8.0 software;AutoDock 4.2.6 and PyMol were used for the molecular docking and visualization of the core components with Mpro and ACE2.As a result,139 active ingredients in Shenfu Injection were excavated.There are 64 common targets for Shenfu Injection in the treatment of COVID-19 and AKI.The key targets involve TNF,IL6,MAPK3,CASP3,etc,involving 67 signaling pathways such as hypoxia-inducible factor-1,tumor necrosis factor,PI3K-Akt,Toll-like receptor,and apoptosis.The results of molecular docking showed that ginsenoside-Rc and ACE2,as well as ginsenoside Rh2 and Mpro had better binding ability.This study reveals that Shenfu Injection can treat COVID-19 combined with AKI through multiple components,multiple targets,and multiple pathways to play a role in combating cytokine storm,improving body immunity,resisting oxidative stress and reducing hypoxia-reoxygenation injury.Network pharmacology molecular mechanism.
作者
张厦
姜茗宸
陶嘉磊
袁斌
ZHANG Sha;JIANG Ming-chen;TAO Jia-lei;YUAN Bin(Nanjing University of Chinese Medicine,Nanjing 210029,China)
出处
《天然产物研究与开发》
CAS
CSCD
北大核心
2020年第12期2003-2011,2025,共10页
Natural Product Research and Development
基金
国家科技重大专项(2017YFC170201)
国家中医药管理局项目(2019XZZX-ek003)。
