Open Access
International Journal of Molecular Sciences, volume 23, issue 13, pages 7304
Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer
Fedorov Vladimir
1
,
Kholina E. G.
1
,
Khruschev Sergei
1
,
Kovalenko Ilya
1, 2
,
RUBIN ANDREW
1
,
Strakhovskaya Marina
1, 2
Publication type: Journal Article
Publication date: 2022-06-30
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 16616596, 14220067
PubMed ID:
35806316
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Abstract
Electrostatics is an important part of virus life. Understanding the detailed distribution of charges over the surface of a virus is important to predict its interactions with host cells, antibodies, drugs, and different materials. Using a coarse-grained model of the entire viral envelope developed by D. Korkin and S.-J. Marrink’s scientific groups, we created an electrostatic map of the external surface of SARS-CoV-2 and found a highly heterogeneous distribution of the electrostatic potential field of the viral envelope. Numerous negative patches originate mainly from negatively charged lipid domains in the viral membrane and negatively charged areas on the “stalks” of the spike (S) proteins. Membrane (M) and envelope (E) proteins with the total positive charge tend to colocalize with the negatively charged lipids. In the E protein pentamer exposed to the outer surface, negatively charged glutamate residues and surrounding lipids form a negative electrostatic potential ring around the channel entrance. We simulated the interaction of the antiviral octacationic photosensitizer octakis(cholinyl)zinc phthalocyanine with the surface structures of the entire model virion using the Brownian dynamics computational method implemented in ProKSim software (version r661). All mentioned negatively charged envelope components attracted the photosensitizer molecules and are thus potential targets for reactive oxygen generated in photosensitized reactions.
Citations by journals
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
2 publications, 40%
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Computational and Structural Biotechnology Journal
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1 publication, 20%
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Materials Today Physics
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Materials Today Physics
1 publication, 20%
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Laser Physics Letters
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1 publication, 20%
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Citations by publishers
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2
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Elsevier
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Elsevier
2 publications, 40%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
2 publications, 40%
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IOP Publishing
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IOP Publishing
1 publication, 20%
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1
2
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Fedorov V. et al. Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer // International Journal of Molecular Sciences. 2022. Vol. 23. No. 13. p. 7304.
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Fedorov V., Kholina E. G., Khruschev S., Kovalenko I., RUBIN A., Strakhovskaya M. Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer // International Journal of Molecular Sciences. 2022. Vol. 23. No. 13. p. 7304.
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TY - JOUR
DO - 10.3390/ijms23137304
UR - https://doi.org/10.3390%2Fijms23137304
TI - Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer
T2 - International Journal of Molecular Sciences
AU - RUBIN, ANDREW
AU - Fedorov, Vladimir
AU - Kholina, E. G.
AU - Khruschev, Sergei
AU - Kovalenko, Ilya
AU - Strakhovskaya, Marina
PY - 2022
DA - 2022/06/30 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 7304
IS - 13
VL - 23
PMID - 35806316
SN - 1661-6596
SN - 1422-0067
ER -
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@article{2022_Fedorov,
author = {ANDREW RUBIN and Vladimir Fedorov and E. G. Kholina and Sergei Khruschev and Ilya Kovalenko and Marina Strakhovskaya},
title = {Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer},
journal = {International Journal of Molecular Sciences},
year = {2022},
volume = {23},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {jun},
url = {https://doi.org/10.3390%2Fijms23137304},
number = {13},
pages = {7304},
doi = {10.3390/ijms23137304}
}
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MLA
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Fedorov, Vladimir, et al. “Electrostatic Map of the SARS-CoV-2 Virion Specifies Binding Sites of the Antiviral Cationic Photosensitizer.” International Journal of Molecular Sciences, vol. 23, no. 13, Jun. 2022, p. 7304. https://doi.org/10.3390%2Fijms23137304.