Open Access
Viruses, volume 13, issue 8, pages 1615
What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2
Fedorov Vladimir
1
,
Kholina E. G.
1
,
Khruschev Sergei
1
,
Kovalenko Ilya
1, 2, 3, 4, 5, 6
,
RUBIN ANDREW
1
,
Strakhovskaya Marina
1, 2
Publication type: Journal Article
Publication date: 2021-08-15
PubMed ID:
34452480
Infectious Diseases
Virology
Abstract
We compared the electrostatic properties of the spike proteins (S-proteins) of three coronaviruses, SARS-CoV, MERS-CoV, and SARS-CoV-2, and their interactions with photosensitizers (PSs), octacationic octakis(cholinyl)zinc phthalocyanine (Zn-PcChol8+) and monocationic methylene blue (MB). We found a major common PS binding site at the connection of the S-protein stalk and head. The molecules of Zn-PcChol8+ and MB also form electrostatic encounter complexes with large area of negative electrostatic potential at the head of the S-protein of SARS-CoV-2, between fusion protein and heptad repeat 1 domain. The top of the SARS-CoV spike head demonstrates a notable area of electrostatic contacts with Zn-PcChol8+ and MB that corresponds to the N-terminal domain. The S-protein protomers of SARS-CoV-2 in “open” and “closed” conformations demonstrate different ability to attract PS molecules. In contrast with Zn-PcChol8+, MB possesses the ability to penetrate inside the pocket formed as a result of SARS-CoV-2 receptor binding domain transition into the “open” state. The existence of binding site for cationic PSs common to the S-proteins of SARS-CoV, SARS-CoV-2, and MERS-CoV creates prospects for the wide use of this type of PSs to combat the spread of coronaviruses.
Citations by journals
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1
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3
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
3 publications, 37.5%
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Viruses
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Viruses
2 publications, 25%
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Materials Today Physics
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Materials Today Physics
1 publication, 12.5%
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Laser Physics Letters
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Laser Physics Letters
1 publication, 12.5%
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Wiley Interdisciplinary Reviews: Computational Molecular Science
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Wiley Interdisciplinary Reviews: Computational Molecular Science
1 publication, 12.5%
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1
2
3
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Citations by publishers
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1
2
3
4
5
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
5 publications, 62.5%
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Elsevier
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Elsevier
1 publication, 12.5%
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IOP Publishing
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IOP Publishing
1 publication, 12.5%
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Wiley
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Wiley
1 publication, 12.5%
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1
2
3
4
5
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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. What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2 // Viruses. 2021. Vol. 13. No. 8. p. 1615.
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Fedorov V., Kholina E. G., Khruschev S., Kovalenko I., RUBIN A., Strakhovskaya M. What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2 // Viruses. 2021. Vol. 13. No. 8. p. 1615.
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TY - JOUR
DO - 10.3390/v13081615
UR - https://doi.org/10.3390%2Fv13081615
TI - What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2
T2 - Viruses
AU - RUBIN, ANDREW
AU - Khruschev, Sergei
AU - Kovalenko, Ilya
AU - Fedorov, Vladimir
AU - Kholina, E. G.
AU - Strakhovskaya, Marina
PY - 2021
DA - 2021/08/15 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 1615
IS - 8
VL - 13
PMID - 34452480
SN - 1999-4915
ER -
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@article{2021_Fedorov,
author = {ANDREW RUBIN and Sergei Khruschev and Ilya Kovalenko and Vladimir Fedorov and E. G. Kholina and Marina Strakhovskaya},
title = {What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2},
journal = {Viruses},
year = {2021},
volume = {13},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {aug},
url = {https://doi.org/10.3390%2Fv13081615},
number = {8},
pages = {1615},
doi = {10.3390/v13081615}
}
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Fedorov, Vladimir, et al. “What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2.” Viruses, vol. 13, no. 8, Aug. 2021, p. 1615. https://doi.org/10.3390%2Fv13081615.