Open Access
Russian Journal of Physical Chemistry B, volume 15, issue 1, pages 103-107
Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir
Publication type: Journal Article
Publication date: 2021-01-01
Quartile SCImago
Q3
Quartile WOS
Q4
Impact factor: 1.4
ISSN: 19907931, 19907923
Physical and Theoretical Chemistry
Abstract
Abstract A model of a multidomain complex is constructed using molecular modeling methods to explain the mechanism of the inhibitory effect of favipiravir on RNA-dependent RNA polymerase (RdRp) of the SARS-CoV-2 coronavirus. As the initial atomic coordinates, we use cryoelectron microscopy data for the apo form of RdRp of the SARS-CoV-2 virus and data on the structure of RdRp of the hepatitis C virus. After appropriate substitutions, an RdRp complex containing RNA chains and a potential enzyme inhibitor, favipiravir in the form of ribosatriphosphate, are constructed. The structure of the complex in aqueous shells, which includes more than 100 000 atoms, is optimized by molecular dynamics methods. Analysis of the active site with the incorporated favipiravir molecule makes it possible to explain the chemical reaction of the enzyme with the inhibitor.
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Russian Journal of Physical Chemistry B
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Russian Journal of Physical Chemistry B
3 publications, 100%
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Pleiades Publishing
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Pleiades Publishing
3 publications, 100%
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GOST
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Polyakov I. V. et al. Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir // Russian Journal of Physical Chemistry B. 2021. Vol. 15. No. 1. pp. 103-107.
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Polyakov I. V., Grigorenko B. L., Nemukhin A. V. Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir // Russian Journal of Physical Chemistry B. 2021. Vol. 15. No. 1. pp. 103-107.
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RIS
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TY - JOUR
DO - 10.1134/S1990793121010255
UR - https://doi.org/10.1134%2FS1990793121010255
TI - Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir
T2 - Russian Journal of Physical Chemistry B
AU - Polyakov, I. V.
AU - Grigorenko, B. L.
AU - Nemukhin, A. V.
PY - 2021
DA - 2021/01/01 00:00:00
PB - Pleiades Publishing
SP - 103-107
IS - 1
VL - 15
SN - 1990-7931
SN - 1990-7923
ER -
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BibTex
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@article{2021_Polyakov,
author = {I. V. Polyakov and B. L. Grigorenko and A. V. Nemukhin},
title = {Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir},
journal = {Russian Journal of Physical Chemistry B},
year = {2021},
volume = {15},
publisher = {Pleiades Publishing},
month = {jan},
url = {https://doi.org/10.1134%2FS1990793121010255},
number = {1},
pages = {103--107},
doi = {10.1134/S1990793121010255}
}
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MLA
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Polyakov, I. V., et al. “Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir.” Russian Journal of Physical Chemistry B, vol. 15, no. 1, Jan. 2021, pp. 103-107. https://doi.org/10.1134%2FS1990793121010255.