Network pharmacology, molecular docking integrated surface plasmon resonance technology reveals the mechanism of Toujie Quwen Granules against coronavirus disease 2019 pneumonia

• Published in: Phytomedicine (Stuttgart) 2021-05, Vol.85, p.153401-153401, Article 153401
• Main Authors: Ye, Miaobo, Luo, Guiwen, Ye, Dexiao, She, Mengting, Sun, Ning, Lu, Yu-Jing, Zheng, Jie
• Format: Article
• Language: English
• Subjects: Angiotensin-Converting Enzyme 2 - chemistry; Coronavirus disease 2019 pneumonia; COVID-19 Drug Treatment; Drugs, Chinese Herbal - pharmacology; Gene Ontology; Humans; Interleukin-6 - chemistry; Medicine, Chinese Traditional; Molecular docking; Molecular Docking Simulation; Network pharmacology; Plant Extracts - pharmacology; Protein Interaction Maps; Quercetin; SARS-CoV-2 - drug effects; Signal Transduction - drug effects; Spike Glycoprotein, Coronavirus - chemistry; Surface Plasmon Resonance; Toujie Quwen Granules (TQG)
• ISSN: 0944-7113; 1618-095X
• DOI: 10.1016/j.phymed.2020.153401

•Toujie Quwen Granules play an important role in the treatment of COVID-19.•SARS-CoV-2 3CL hydrolase, RdRP, ACE2, IL-6 and S protein are the crucial enzymes for treating COVID-19.•Molecular docking revealed the proposed binding characteristics between five enzymes and quercetin, calycosin, astragaloside IV, rutin, isoquercitrin.•Contrary to rutin and astragaloside IV, quercetin and isoquercitrin bound to Spike protein rather than ACE2. The Coronavirus disease 2019 pneumonia broke out in 2019 (COVID-19) and spread rapidly, which causes serious harm to the health of people and a huge economic burden around the world. In this study, the network pharmacology, molecular docking and surface plasmon resonance technology (SPR) were used to explore the potential compounds and interaction mechanism in the Toujie Quwen Granules (TQG) for the treatment of coronavirus pneumonia 2019. The chemical constituents and compound targets of Lonicerae Japonicae Flos, Pseudostellariae Radix, Artemisia Annua L, Peucedani Radix, Forsythiae Fructus, Scutellariae Radix, Hedysarum Multijugum Maxim, Isatidis Folium, Radix Bupleuri, Fritiliariae Irrhosae Bulbus, Cicadae Periostracum, Poria Cocos Wolf, Pseudobulbus Cremastrae Seu Pleiones, Mume Fructus, Figwort Root and Fritillariae Thunbrgii Bulbus in TQG were searched. The target name was translated to gene name using the UniProt database and then the Chinese medicine-compound-target network was constructed. Protein-protein interaction network (PPI), Gene ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of the core targets were performed in the Metascape to predict its mechanism. The top 34 compounds in the Chinese medicine-compound-target network were docked with SARS-CoV-2 3CL enzyme and SARS-­CoV­-2 RNA-dependent RNA polymerase (RdRp) and then the 13 compounds with lowest affinity score were docked with angiotensin-converting enzyme 2 (ACE2), SARS-CoV-2 Spike protein and interleukin 6 to explore its interaction mechanism. Lastly, SPR experiments were done using the quercetin, astragaloside IV, rutin and isoquercitrin, which were screened from the Chinese medicine-compound-target network and molecular docking. The Chinese medicine-compound-target network includes 16 medicinal materials, 111 compounds and 298 targets, in which the degree of PTGS2, TNF and IL­6 is higher compared with other targets and which are the disease target exactly. The result of GO function enrich