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Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology

Received: 28 May 2022     Accepted: 5 July 2022     Published: 20 July 2022
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Abstract

Sing SARS RNA polymerase 6NUR as a template, a three-dimensional structural model of the novel coronavirus’ RNA polymerase was constructed with a homology modeling approach. It was used as an antiviral research target and refined to analyze the molecular interaction between amino acid and substrate inhibitors in target enzyme NTPs binding sites. The virtual screening showed that flavonoids are novel coronavirus resistant active ingredients. The results of the study proved to be highly relevant to antiviral clinical practice and consistent with the fact that some flavonoids are NS5B inhibitors and thus have anti-HCV activity. We hope that our report will attract the attention of researchers at home and abroad, and through further experimental validation, it will help us to develop better anti-novel coronavirus drugs as soon as possible.

Published in International Journal of Chinese Medicine (Volume 6, Issue 2)
DOI 10.11648/j.ijcm.20220602.11
Page(s) 20-33
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2022. Published by Science Publishing Group

Keywords

2019-Novel Coronavirus, Traditional Chinese Medicine, RNA Polymerase, Homology Modeling, 6NUR, 6M71, Molecular Docking, Inhibitors, Remdesivir, Favipiravir, Flavonoid, Hepatitis C virus, NS5B

References
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Cite This Article
  • APA Style

    Ji-chao Wei, Qian Liu, Yan-Lei Su, An-Tang Peng, Xu-Hong Duan. (2022). Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology. International Journal of Chinese Medicine, 6(2), 20-33. https://doi.org/10.11648/j.ijcm.20220602.11

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    ACS Style

    Ji-chao Wei; Qian Liu; Yan-Lei Su; An-Tang Peng; Xu-Hong Duan. Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology. Int. J. Chin. Med. 2022, 6(2), 20-33. doi: 10.11648/j.ijcm.20220602.11

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    AMA Style

    Ji-chao Wei, Qian Liu, Yan-Lei Su, An-Tang Peng, Xu-Hong Duan. Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology. Int J Chin Med. 2022;6(2):20-33. doi: 10.11648/j.ijcm.20220602.11

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  • @article{10.11648/j.ijcm.20220602.11,
      author = {Ji-chao Wei and Qian Liu and Yan-Lei Su and An-Tang Peng and Xu-Hong Duan},
      title = {Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology},
      journal = {International Journal of Chinese Medicine},
      volume = {6},
      number = {2},
      pages = {20-33},
      doi = {10.11648/j.ijcm.20220602.11},
      url = {https://doi.org/10.11648/j.ijcm.20220602.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijcm.20220602.11},
      abstract = {Sing SARS RNA polymerase 6NUR as a template, a three-dimensional structural model of the novel coronavirus’ RNA polymerase was constructed with a homology modeling approach. It was used as an antiviral research target and refined to analyze the molecular interaction between amino acid and substrate inhibitors in target enzyme NTPs binding sites. The virtual screening showed that flavonoids are novel coronavirus resistant active ingredients. The results of the study proved to be highly relevant to antiviral clinical practice and consistent with the fact that some flavonoids are NS5B inhibitors and thus have anti-HCV activity. We hope that our report will attract the attention of researchers at home and abroad, and through further experimental validation, it will help us to develop better anti-novel coronavirus drugs as soon as possible.},
     year = {2022}
    }
    

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  • TY  - JOUR
    T1  - Fine Analysis of the Binding Mode Between Traditional Chinese Chemical Components and 2019-nCoV RNA Polymerase Based on Molecular Docking Technology
    AU  - Ji-chao Wei
    AU  - Qian Liu
    AU  - Yan-Lei Su
    AU  - An-Tang Peng
    AU  - Xu-Hong Duan
    Y1  - 2022/07/20
    PY  - 2022
    N1  - https://doi.org/10.11648/j.ijcm.20220602.11
    DO  - 10.11648/j.ijcm.20220602.11
    T2  - International Journal of Chinese Medicine
    JF  - International Journal of Chinese Medicine
    JO  - International Journal of Chinese Medicine
    SP  - 20
    EP  - 33
    PB  - Science Publishing Group
    SN  - 2578-9473
    UR  - https://doi.org/10.11648/j.ijcm.20220602.11
    AB  - Sing SARS RNA polymerase 6NUR as a template, a three-dimensional structural model of the novel coronavirus’ RNA polymerase was constructed with a homology modeling approach. It was used as an antiviral research target and refined to analyze the molecular interaction between amino acid and substrate inhibitors in target enzyme NTPs binding sites. The virtual screening showed that flavonoids are novel coronavirus resistant active ingredients. The results of the study proved to be highly relevant to antiviral clinical practice and consistent with the fact that some flavonoids are NS5B inhibitors and thus have anti-HCV activity. We hope that our report will attract the attention of researchers at home and abroad, and through further experimental validation, it will help us to develop better anti-novel coronavirus drugs as soon as possible.
    VL  - 6
    IS  - 2
    ER  - 

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Author Information
  • Department of Pharmacy, The Third Hospital of Hebei Medical University, Shijiazhuang, China

  • Department of Geriatrics, Youfu Hospital, Shijiazhuang, China

  • Department of Pharmacy, The 980th Hospital of the Logistics Support Force of the Chinese People's Liberation Army, Shijiazhuang, China

  • Department of Pharmacy, The Traditional Chinese Medicine Hospital of Shijiazhuang, Shijiazhuang, China

  • Traditional Chinese Medicine Processing Technology Innovation Center of Hebei Province, Hebei University of Chinese Medicine, Shijiazhuang, China

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