Analysis of mechanisms of Shenhuang Granule in treating severe COVID-19 based on network pharmacology and molecular docking

查看全文 作　　者：Xiang-ru [1]Xu;Wen [1]Zhang;Xin-xin [1]Wu;Hong-qiang [1]Yang;Yu-ting [1]Sun;Yu-ting [1]Pu;Bei [1]Wang;Wei [1]Peng;Li-hua [1]Sun;Quan [1]Guo;Shuang [2]Zhou;Bang-jiang [1,3]Fang

机构地区：[1]Department of Emergency,Longhua Hospital,Shanghai University of Traditional Chinese Medicine,Shanghai 200032,China;[2]Acupuncture and Massage College,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China;[3]Institute of Critical Care,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China

出　　处：《Journal of Integrative Medicine》索引2022年第20卷第6期,共14页

基　　金：supported by the National Key Research and Development Program(No.2018YFC1705900);the Emergency Committee of the World Federation of Chinese Medicine Societies and Shanghai Society of Traditional Chinese Medicine Novel Coronavirus Pneumonia Emergency Tackling Key Project(No.SJZLJZ.N01)。 摘　　要：Objective:Severe cases of coronavirus disease 2019(COVID-19)are expected to have a worse prognosis than mild cases.Shenhuang Granule(SHG)has been shown to be a safe and effective treatment for severe COVID-19 in a previous randomized clinical trial,but the active chemical constituents and underlying mechanisms of action remain unknown.The goal of this study is to explore the chemical basis and mechanisms of SHG in the treatment of severe COVID-19,using network pharmacology.Methods:Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry was employed to screen chemical constituents of SHG.Putative therapeutic targets were predicted by searching traditional Chinese medicine system pharmacology database and analysis platform,Swiss Target Prediction,and Gene Expression Omnibus(GEO)databases.The target protein–protein interaction network and enrichment analysis were performed to investigate the hub genes and presumptive mechanisms.Molecular docking and molecular dynamics simulations were used to verify the stability and interaction between the key chemical constituents of SHG and COVID-19 protein targets.Results:Forty-five chemical constituents of SHG were identified along with 131 corresponding therapeutic targets,including hub genes such as HSP90AA1,MMP9,CXCL8,PTGS2,IFNG,DNMT1,TYMS,MDM2,HDAC3 and ABCB1.Functional enrichment analysis indicated that SHG mainly acted on the neuroactive ligand-receptor interaction,calcium signaling pathway and c AMP signaling pathway.Molecular docking showed that the key constituents had a good affinity with the severe acute respiratory syndrome coronavirus 2 protein targets.Molecular dynamics simulations indicated that ginsenoside Rg4 formed a stable protein-ligand complex with helicase.Conclusion:Multiple components of SHG regulated multiple targets to inhibit virus invasion and cytokine storm through several signaling pathways;this provides a scientific basis for clinical applications and further experiments. 关键词：COVID-19 SARS-CoV-2 Shenhuang granule MECHANISM Network pharmacology Molecular docking Molecular dynamics simulation

相关文献

参考文献（48）
引证文献（4）
耦合文献（33）

参考文献(48)

引证文献(4)

耦合文献(33)

互联网出版许可证新出网证(渝)字10号全国400电话 - 免长途话费

Analysis of mechanisms of Shenhuang Granule in treating severe COVID-19 based on network pharmacology and molecular docking

参考文献(48)

引证文献(4)

耦合文献(33)

用户提示