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

引用

Journal of Integrative Medicine 2022年第6期20卷 561-574页

作者： Xiang-ru Xu Wen Zhang Xin-xin Wu Hong-qiang Yang Yu-ting Sun Yu-ting Pu Bei Wang Wei Peng Li-hua Sun Quan Guo Shuang Zhou Bang-jiang Fang Department of Emergency Longhua HospitalShanghai University of Traditional Chinese MedicineShanghai 200032China Acupuncture and Massage College Shanghai University of Traditional Chinese MedicineShanghai 201203China Institute of Critical Care Shanghai University of Traditional Chinese MedicineShanghai 201203China

Objective:Severe cases of coronavirus disease 2019(COVID-19)are expected to have a worse prognosis than mild *** 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 *** goal of this study is to explore the chemical basis and mechanisms of SHG in the treatment of severe COVID-19,using network ***:Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry was employed to screen chemical constituents of *** therapeutic targets were predicted by searching traditional Chinese medicine system pharmacology database and analysis platform,Swiss Target Prediction,and Gene Expression Omnibus(GEO)*** target protein–protein interaction network and enrichment analysis were performed to investigate the hub genes and presumptive *** docking and molecular dynamics simulations were used to verify the stability and interaction between the key chemical constituents of SHG and COVID-19 protein ***: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 *** enrichment analysis indicated that SHG mainly acted on the neuroactive ligand-receptor interaction,calcium signaling pathway and c AMP signaling *** docking showed that the key constituents had a good affinity with the severe acute respiratory syndrome coronavirus 2 protein *** dynamics simulations indicated that ginsenoside Rg4 formed a stable protein-ligand complex with ***: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

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