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

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 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

作者机构：Department of EmergencyLonghua HospitalShanghai University of Traditional Chinese MedicineShanghai 200032China Acupuncture and Massage CollegeShanghai University of Traditional Chinese MedicineShanghai 201203China Institute of Critical CareShanghai University of Traditional Chinese MedicineShanghai 201203China 

出 版 物：《Journal of Integrative Medicine》 (结合医学学报（英文版）)

年 卷 期：2022年第20卷第6期

页      面：561-574页

核心收录：

学科分类：1008[医学-中药学(可授医学、理学学位)] 1006[医学-中西医结合] 100602[医学-中西医结合临床] 10[医学] 

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) 

主　　题：COVID-19 SARS-CoV-2 Shenhuang granule Mechanism Network pharmacology Molecular docking Molecular dynamics simulation 

摘      要：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.