том 62 издание 1 страницы 129-141

Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations

Maryam Ghasemitarei 1, 2
Angela Privat Maldonado 2
Maksudbek Yusupov 2, 3
Shadi Rahnama 4
Mohammad Reza Ejtehadi 1
Тип публикацииJournal Article
Дата публикации2021-12-30
scimago Q1
wos Q1
БС1
SJR1.467
CiteScore9.8
Impact factor5.3
ISSN15499596, 1549960X
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
Краткое описание
Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells.
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Ghasemitarei M. et al. Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations // Journal of Chemical Information and Modeling. 2021. Vol. 62. No. 1. pp. 129-141.
ГОСТ со всеми авторами (до 50) Скопировать
Ghasemitarei M., Privat Maldonado A., Yusupov M., Rahnama S., Bogaerts A., Ejtehadi M. R. Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations // Journal of Chemical Information and Modeling. 2021. Vol. 62. No. 1. pp. 129-141.
RIS |
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TY - JOUR
DO - 10.1021/acs.jcim.1c00853
UR - https://doi.org/10.1021/acs.jcim.1c00853
TI - Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations
T2 - Journal of Chemical Information and Modeling
AU - Ghasemitarei, Maryam
AU - Privat Maldonado, Angela
AU - Yusupov, Maksudbek
AU - Rahnama, Shadi
AU - Bogaerts, Annemie
AU - Ejtehadi, Mohammad Reza
PY - 2021
DA - 2021/12/30
PB - American Chemical Society (ACS)
SP - 129-141
IS - 1
VL - 62
PMID - 34965734
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2021_Ghasemitarei,
author = {Maryam Ghasemitarei and Angela Privat Maldonado and Maksudbek Yusupov and Shadi Rahnama and Annemie Bogaerts and Mohammad Reza Ejtehadi},
title = {Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations},
journal = {Journal of Chemical Information and Modeling},
year = {2021},
volume = {62},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.jcim.1c00853},
number = {1},
pages = {129--141},
doi = {10.1021/acs.jcim.1c00853}
}
MLA
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Ghasemitarei, Maryam, et al. “Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations.” Journal of Chemical Information and Modeling, vol. 62, no. 1, Dec. 2021, pp. 129-141. https://doi.org/10.1021/acs.jcim.1c00853.