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08 November 2021 : Database Analysis  

[In Press] Virtual Screening and Molecular Docking to Study the Mechanism of Chinese Medicines in the Treatment of Coronavirus Infection

Fan Ping1ADE, Yanxia Wang1C, Xia Shen1AG, Conge Tan2G, Lin Zhu1BF, Wenwen Xing2D, Jun Xu3AD

DOI: 10.12659/MSM.934102

Med Sci Monit In Press; DOI: 10.12659/MSM.934102  

Available online: 2021-11-08, In Press, Corrected Proof

Publication in the "In-Press" formula aims at speeding up the public availability of the pending manuscript while waiting for the final publication. The assigned DOI number is active and citable. The availability of the article in the Medline, PubMed and PMC databases as well as Web of Science will be obtained after the final publication according to the journal schedule

Abstract

BACKGROUND
Heat-clearing and detoxifying herbs (HDHs) play an important role in the prevention and treatment of coronavirus infection. However, their mechanism of action needs further study. This study aimed to explore the anti-coronavirus basis and mechanism of HDHs.
MATERIAL AND METHODS
Database mining was performed on 7 HDHs. Core ingredients and targets were screened according to ADME rules combined with Neighborhood, Co-occurrence, Co-expression, and other algorithms. GO enrichment and KEGG pathway analyses were performed using the R language. Finally, high-throughput molecular docking was used for verification.
RESULTS
HDHs mainly acts on NOS3, EGFR, IL-6, MAPK8, PTGS2, MAPK14, NFKB1, and CASP3 through quercetin, luteolin, wogonin, indirubin alkaloids, β-sitosterol, and isolariciresinol. These targets are mainly involved in the regulation of biological processes such as inflammation, activation of MAPK activity, and positive regulation of NF-κB transcription factor activity. Pathway analysis further revealed that the pathways regulated by these targets mainly include: signaling pathways related to viral and bacterial infections such as tuberculosis, influenza A, Ras signaling pathways; inflammation-related pathways such as the TLR, TNF, MAPK, and HIF-1 signaling pathways; and immune-related pathways such as NOD receptor signaling pathways. These pathways play a synergistic role in inhibiting lung inflammation and regulating immunity and antiviral activity.
CONCLUSIONS
HDHs play a role in the treatment of coronavirus infection by regulating the body’s immunity, fighting inflammation, and antiviral activities, suggesting a molecular basis and new strategies for the treatment of COVID-19 and a foundation for the screening of new antiviral drugs.

Keywords: COVID-19; Molecular Docking Simulation; Molecular Mechanisms of Pharmacological Action; 3a Protein, Severe Acute Respiratory Syndrome Coronavirus

Editorial

01 December 2021 : Editorial  

Editorial: SARS-CoV-2 Vaccine Responses and Breakthrough COVID-19

Dinah V. Parums
Scientific Editor, Medical Science Monitor, International Scientific Information, Inc., Melville, NY, USA

DOI: 10.12659/MSM.935624

Med Sci Monit 2021; 27:e935624

SARS-CoV-2/COVID-19

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08 November 2021 : Database Analysis  

Virtual Screening and Molecular Docking to Study the Mechanism of Chinese Medicines in the Treatment of Cor...

Med Sci Monit In Press; DOI: 10.12659/MSM.934102  

01 December 2021 : Editorial  

Editorial: SARS-CoV-2 Vaccine Responses and Breakthrough COVID-19

Med Sci Monit 2021; 27:e935624

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Medical Science Monitor eISSN: 1643-3750
Medical Science Monitor eISSN: 1643-3750