Potential active compounds of <i>Liupao</i> tea for prevention and treatment of COVID-19 based on network pharmacology and molecular docking

ZHOU Danshui; CHEN Xiaoxue; WU Zhimin; NI Weiju; QIU Ruijin; YU Cuiping; LAN Lunli; WANG Yingfang; CHEN Shoudeng; ZENG Yu

doi:10.11665/j.issn.1000-5048.20200507

Journal of China Pharmaceutical University > 2020 > 51(5): 556-567. > DOI: 10.11665/j.issn.1000-5048.20200507

ZHOU Danshui, CHEN Xiaoxue, WU Zhimin, NI Weiju, QIU Ruijin, YU Cuiping, LAN Lunli, WANG Yingfang, CHEN Shoudeng, ZENG Yu. Potential active compounds of Liupao tea for prevention and treatment of COVID-19 based on network pharmacology and molecular docking[J]. Journal of China Pharmaceutical University, 2020, 51(5): 556-567. DOI: 10.11665/j.issn.1000-5048.20200507

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Potential active compounds of Liupao tea for prevention and treatment of COVID-19 based on network pharmacology and molecular docking

Funds: This study was supported by the Key Research and Development Program of Guangxi Province (No.AB1850019)

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Received Date: April 16, 2020
Revised Date: May 21, 2020

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Abstract

To investigate the material basis and mechanism of Liupao tea on preventing COVID-19 by network pharmacology and molecular docking.The active ingredients and targets of Liupao tea were searched through the literature and the TCMSP databases and the network between the two was built by Cytoscape 3.7.1.Then using GenCards platform to predict the disease targets,mapping the common targets between Liupao tea and disease.The common targets were imported into the STRING database for exploring the protein-protein interaction.Core targets were enriched by gene ontology (GO) enrichment analysis and KEGG (kyoto encyclopedia of genes and genomes) pathway enrichment analysis using DAVID database etc..Finally,the screened active components were docked with the receptor protein SARS-CoV-2 3CL hydrolase (M^pro).Six active ingredients of Liupao tea were screened,such as (-)-epigallocatechin gallate (EGCG),(+)-catechin,(-)-catechin gallate,α-spinasterol,pelargonidin chloride and squalene,and 156 targets were identified.Among them,there were 112 common targets and 38 core targets with COVID-19.GO enrichment analysis (P<0.01) involved lipopolysaccharide,cell response to hypoxia,etc..And the KEGG pathway enrichment analysis (P<0.01)was conducted to obtain the HIF-1,IL-17,T cell receptor and other signaling pathways associated with COVID-19.The results of molecular docking showed that the active ingredients of Liupao tea were well bound to the receptor protein M^pro.The active ingredients of Liupao tea may control HIF-1,IL-17,T cell receptors signaling pathways by binding M^pro hydrolase and acting on inflammation and immune related targets such as MAPK1,TNF to prevent COVID-19.The EGCG of M^pro activity was determined ,and the IC₅₀ was 3.4 μmol/L,which confirmed that EGCG was a certain inhibition effect on M^pro.
- Liupao tea,
- COVID-19,
- network pharmacology,
- molecular docking,
- SARS-CoV-2 3CL hydrolase

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References

[1]	.Lancet，2020，395（10223）：470?473.
[2]	Cohen J，Normile D.New SARS-like virus in China triggers alarm［J］.Science，2020，367（6475）：234?235.
[3]	Li XF，Zhang SQ，Cong ZD，et al.Diagnosis and Treatment of COVID-19 in TCM［J］.Chin Arch Tradit Chin Med（中华中医药学刊）.http：//kns.cnki.net/kcms/detail/21.1546.R.20200319.1121.010.html.
[4]	Hopkins AL.Network pharmacology：the next paradigm in drug discovery［J］.Nat Chem Biol，2008，4（11）：682?690.
[5]	Duan XC，Huang S，Peng DY，et al.Application of network pharmacology in the study of traditional Chinese medicine formula［J］.Chin Pharmacol Bull （中国药理学通报），2020，36（3）：303?308.
[6]	Morris GM，Lim-Wilby M.Molecular docking［J］.Methods Mol Biol，2008，443：365?382.
[7]	Anand K，Ziebuhr J，Wadhwani P，et al.Coronavirus main proteinase （3CLpro） structure：basis for design of anti-SARS drugs［J］.Science，2003，300（5626）：1763?1767.
[8]	Liu W，Zhu HM，Niu GJ，et al.Synthesis，modification and docking studies of 5-sulfonyl isatin derivatives as SARS-CoV 3C-like protease inhibitors［J］.Bioorg Med Chem，2014，22（1）：292?302.
[9]	Ru JL，Li P，Wang JN，et al.TCMSP：a database of systems pharmacology for drug discovery from herbal medicines［J］.J Cheminform，2014，6：13.
[10]	Consortium TU.UniProt：a worldwide hub of protein knowledge［J］.Nucleic Acids Res，2019，47（1）：506?515.
[11]	Stelzer G，Rosen N，Plaschkes I，et al.The GeneCards suite：from gene data mining to disease genome sequence analyses［J］.Curr Protoc Bioinformatics，2016，54：1.30.1?1.30.33.
[12]	Huang DW，Sherman BT，Lempicki RA.Systematic and integrative analysis of large gene lists using DAVID bioinformatics resources［J］.Nat Protoc，2009，4（1）：44?57.
[13]	Zhou YY，Zhou B，Pache L，et al.Metascape provides a biologist-oriented resource for the analysis of systems-level datasets［J］.Nat Commun，2019，10（1）：1523.
[14]	von Mering C，Jensen LJ，Snel B，et al.STRING：known and predicted protein-protein associations，integrated and transferred across organisms［J］.Nucleic Acids Res，2005，33（Database issue）：D433?D437.
[15]	Kim S，Thiessen PA，Bolton EE，et al.PubChem substance and compound databases［J］.Nucleic Acids Res，2016，44（D1）：1202?1213.
[16]	Shannon P，Markiel A，Ozier O，et al.Cytoscape：a software environment for integrated models of biomolecular interaction networks［J］.Genome Res，2003，13（11）：2498?2504.
[17]	Trott O，Olson AJ.AutoDock Vina：improving the speed and accuracy of docking with a new scoring function，efficient optimization，and multithreading［J］.J Comput Chem，2010，31（2）：455?461.
[18]	Ru JL.Construction and utilization of traditional chinese medicine systems pharmacology database and analysis platform［D］.Yangling Northwest A＆F University，2015.
[19]	Yang HT，Xie WQ，Xue XY，et al.Design of wide-spectrum inhibitors targeting coronavirus main proteases［J］.PLoS Biol，2005，3（10）：e324.
[20]	Jin Z，Du X，Xu Y，et al.Structure of M^pro from COVID-19 virus and discovery of its inhibitors［J］.Nature，2020.doi：10.1038/s41586-020-2223-y.
[21]	Zhu YP，Wang P，Xia BR，et al.Screening and inhibition kinetics of SARS coronavirus main protease inhibitors［J］.China Biotechnol（中国生物工程杂志），2016，36（4）：35?42.
[22]	Zhou XH，Xie CG，Zhang CT，et al.Understanding of TCM treatment for COVID-19 by the combination of disease differentiation and syndrome differentiation［J］.Pharmacol Clin Chin Mater Med（中药药理与临床）.doi：10.13412/j.cnki.zyyl. 20200323.003.
[23]	Chen XQ，Ye Y，Cheng H，et al.Studies on physical and chemical properties of Liubao tea［J］.Chin Agric Sci Bull（中国农学通报），2008，24（7）：77?80.
[24]	Zhou LL，Gao Y，Niu ZH，et al.Pharmacological effect of catechin in tea and its research progress［J］.Liaoning Chem Ind（辽宁化工），2018，47（4）：316?318，363.
[25]	Li CY，Qiu SY，Ban SD，et al.Research progress on bioactivity of epigallocatechin gallate in green tea［J］.China Brew（中国酿造），2019，38（9）：12?18.
[26]	Song M.The mechanism of EGCG against Streptococcus pneumoniae pneumolysin and Sortase A［D］.Changchun：Jilin University，2017.
[27]	Borges FR，Silva MD，Córdova MM，et al.Anti-inflammatory action of hydroalcoholic extract，dichloromethane fraction and steroid α-spinasterol from Polygala sabulosa in LPS-induced peritonitis in mice［J］.J Ethnopharmacol，2014，151（1）：144?150.
[28]	Owen RW，Haubner R，Würtele G，et al.Olives and olive oil in cancer prevention［J］.Eur J Cancer Prev，2004，13（4）：319?326.
[29]	Panteva M，Korkaya H，Jameel S.Hepatitis viruses and the MAPK pathway：is this a survival strategy［J］？Virus Res，2003，92（2）：131?140.
[30]	Mizutani T，Fukushi S，Saijo M，et al.Phosphorylation of p38 MAPK and its downstream targets in SARS coronavirus-infected cells［J］.Biochem Biophys Res Commun，2004，319（4）：1228?1234.
[31]	Lim YX，Ng YL，Tam JP，et al.Human coronaviruses：a review of virus-host interactions［J］.Diseases，2016，4（3）：E26.
[32]	ZumLa A，Hui DS，Azhar EI，et al.Reducing mortality from 2019-nCoV：host-directed therapies should be an option［J］.Lancet，2020，395（10224）：e35?e36.
[33]	Yi MX，Cao Y，Shi CY，et al.Research progress on prevention and treatment of cytokine storm with traditional Chinese medicine［J］.China Tradit Herb Drugs （中草药），2020，51（5）：1089?1095.
[34]	Taniguchi K，Karin M.IL-6 and related cytokines as the critical lynchpins between inflammation and cancer［J］.Semin Immunol，2014，26（1）：54?74.
[35]	Li CZ.Research progress on the relationship between RIP1 and TNF-α-induced signaling pathway［J］.China Health Standard Management（中国卫生标准管理），2019，10（19）：66?69.
[36]	Li LY.Effects of BCG-polysaccharide and nucleic acid injecton on the interleukin-21，signal transduction and transcription activating factor 3 in the lung tissure of asthmatic rats［D］.Hengyang：University of South China，2014.
[37]	Zhang XY，Wu M，Li YM，et al.Progress on effects and mechanisms of lipopolysaccharides［J］.Prog Vet Med（动物医学进展），2015，36（12）：133?136.
[38]	Liu Y，Zhang XC，Deng F.The JAK2/STAT3 signaling pathway is involved in the inflammation induced by lipopolysaccharide in glomerular endothelial cells［OB/OL］.（2020-03-30）［2020-04-01］.https：//doi.org/10.19405/j.cnki.issn1000-1492. 2020. 03.002.
[39]	Chen HJ，Tang BZ，Qu Y，et al.mTOR signaling pathway regulates HIF-1α and VEGF［J］.Chem Life（生命的化学），2011，31（6）：838?843.
[40]	Wang PP，Kong FP，Chen XQ，et al.HIF-1 signal pathway in cellular response to hypoxia［J］.J Zhejiang Univ Med Sci（浙江大学学报医学版），2011，40（5）：559?566.
[41]	Nizet V，Johnson RS.Interdependence of hypoxic and innate immune responses［J］.Nat Rev Immunol，2009，9（9）：609?617.
[42]	Shi PQ，Zhu S，Qian YC.IL-17 signaling and function［J］.Chin J Cell Biol（中国细胞生物学学报），2011，33（4）：345?357.
[43]	Guo JY，Gao ZS，Jiang SS，et al.Study progress of IL-17 and NF-kappa B pathway in RA［J］.J Chang Univ Chin Med（长春中医药大学学报），2015，31（1）：192?194.
[44]	Zhang LN，Cong PW，Li XN.Effect of traditional Chinese medicine compound on P38MAPK signal transduction pathway in mice with Streptococcus pneumonia［J］.Chin Arch Tradit Chin Med（中华中医药学刊），2017，35（4）：936?939.

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