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

Ji-chao Wei; Qian Liu; Yan-Lei Su; An-Tang Peng; Xu-Hong Duan

doi:doi:10.11648/j.ijcm.20220602.11

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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

Ji-chao Wei, Qian Liu, Yan-Lei Su, An-Tang Peng, Xu-Hong Duan

Published in International Journal of Chinese Medicine (Volume 6, Issue 2)

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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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

Ji-chao Wei

Department of Pharmacy, The Third Hospital of Hebei Medical University, Shijiazhuang, China
Qian Liu

Department of Geriatrics, Youfu Hospital, Shijiazhuang, China
Yan-Lei Su

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

Department of Pharmacy, The Traditional Chinese Medicine Hospital of Shijiazhuang, Shijiazhuang, China
Xu-Hong Duan

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

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Plain Text BibTeX RIS

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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download