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Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir

Тип документаJournal Article
Дата публикации2021-01-01
Название журналаRussian Journal of Physical Chemistry B
ИздательPleiades Publishing
КвартильQ4
ISSN19907931, 19907923
  • Physical and Theoretical Chemistry
Краткое описание
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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1. 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. Т. 15. № 1. С. 103–107.
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TY - JOUR

DO - 10.1134/s1990793121010255

UR - http://dx.doi.org/10.1134/S1990793121010255

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

PB - Pleiades Publishing Ltd

SP - 103-107

IS - 1

VL - 15

SN - 1990-7931

SN - 1990-7923

ER -

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@article{2021,

doi = {10.1134/s1990793121010255},

url = {https://doi.org/10.1134%2Fs1990793121010255},

year = 2021,

month = {jan},

publisher = {Pleiades Publishing Ltd},

volume = {15},

number = {1},

pages = {103--107},

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}

}

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Polyakov, I. V., B. L. Grigorenko, and A. V. Nemukhin. “Model of the RNA Polymerase Complex of the SARS-CoV-2 Virus with Favipiravir.” Russian Journal of Physical Chemistry B 15.1 (2021): 103–107. Crossref. Web.