Network pharmacology for the identification of phytochemicals in traditional Chinese medicine for COVID-19 that may regulate interleukin-6

´Three formulas and three medicines,' namely, Jinhua Qinggan Granule, Lianhua Qingwen Capsule, Xuebijing Injection, Qingfei Paidu Decoction, HuaShi BaiDu Formula, and XuanFei BaiDu Granule, were proven to be effective for coronavirus disease 2019 (COVID-19) treatment. The present study aimed to...

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Bibliographic Details
Published in:Bioscience reports 2021-01, Vol.41 (1)
Main Authors: Niu, Wen-Hao, Wu, Feng, Cao, Wen-Yue, Wu, Zong-Gui, Chao, Yu-Chieh, Liang, Chun
Format: Article
Language:English
Subjects:
Acids
Affinity
Anti-Inflammatory Agents - chemistry
Anti-Inflammatory Agents - pharmacology
Binding
Bioavailability
Bioinformatics
Biological activity
Brain research
Caffeine
Chinese medicine
Cluster analysis
Coronaviruses
COVID-19
COVID-19 - immunology
COVID-19 Drug Treatment
Cytokines
Drug Discovery
Drugs, Chinese Herbal - chemistry
Drugs, Chinese Herbal - pharmacology
Excavation
Gene clusters
Genes
Granular materials
Herbal medicine
Humans
Immunology & Inflammation
Interleukin 6
Interleukin-6 - antagonists & inhibitors
Interleukin-6 - immunology
Interleukins
Luteolin - analysis
Luteolin - pharmacology
Medicine, Chinese Traditional
Middle East respiratory syndrome
Molecular docking
Molecular Docking Simulation
Molecular Interactions
Permeability
Pharmacokinetics
Pharmacology
Pneumonia
Protein Interaction Maps - drug effects
Proteins
Quercetin
Quercetin - analysis
Quercetin - pharmacology
Rutin
Rutin - analysis
Rutin - pharmacology
Software
Traditional Chinese medicine
Triterpenes - analysis
Triterpenes - pharmacology
Ursolic Acid
Viral diseases
γ-Aminobutyric acid
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Summary:´Three formulas and three medicines,' namely, Jinhua Qinggan Granule, Lianhua Qingwen Capsule, Xuebijing Injection, Qingfei Paidu Decoction, HuaShi BaiDu Formula, and XuanFei BaiDu Granule, were proven to be effective for coronavirus disease 2019 (COVID-19) treatment. The present study aimed to identify the active chemical constituents of this traditional Chinese medicine (TCM) and investigate their mechanisms through interleukin-6 (IL-6) integrating network pharmacological approaches. We collected the compounds from all herbal ingredients of the previously mentioned TCM, but those that could down-regulate IL-6 were screened through the network pharmacology approach. Then, we modeled molecular docking to evaluate the binding affinity between compounds and IL-6. Furthermore, we analyzed the biological processes and pathways of compounds. Finally, we screened out the core genes of compounds through the construction of the protein-protein interaction network and the excavation of gene clusters of compounds. The network pharmacology research showed that TCM could decrease IL-6 using several compounds, such as quercetin, ursolic acid, luteolin, and rutin. Molecular docking results showed that the molecular binding affinity with IL-6 of all compounds except γ-aminobutyric acid was < -5.0 kJ/mol, indicating the potential of numerous active compounds in TCM to directly interact with IL-6, leading to an anti-inflammation effect. Finally, Cytoscape 3.7.2 was used to topologize the biological processes and pathways of compounds, revealing potential mechanisms for COVID-19 treatment. These results indicated the positive effect of TCM on the prevention and rehabilitation of COVID-19 in at-risk people. Quercetin, ursolic acid, luteolin, and rutin could inhibit COVID-19 by down-regulating IL-6.
ISSN:0144-8463
1573-4935
1573-4935
DOI:10.1042/BSR20202583