SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

Enrico Margiotta; Célia Fonseca Guerra

doi:10.1016/j.comptc.2021.113392

SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

Enrico Margiotta^*, Célia Fonseca Guerra

^*Corresponding author for this work

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions is still lacking. Our multi-approach study, based on the combination of structural experimental data and quantum-chemical DFT calculations, led to identify a sequestration site for sodium, potassium and chloride ions within the central cavity of both the SARS-CoV-1 and SARS-CoV-2 spike proteins. The same region was found as strictly conserved, even among the sequences of the bat-respective coronaviruses. Due to the prominent role of the main three electrolytes at many levels, and their possible implication in the molecular mechanisms of COVID-19 disease, our study can take the lead in important discoveries related to the SARS-CoV-2 biology, as well as in the design of novel effective therapeutic strategies.

Original language	English
Article number	113392
Pages (from-to)	1-8
Number of pages	8
Journal	COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume	1204
Early online date	5 Aug 2021
DOIs	https://doi.org/10.1016/j.comptc.2021.113392
Publication status	Published - Oct 2021

Bibliographical note

Funding Information:
We thank the Netherlands Organization for Scientific Research (NWO) for financial support. We also thank Prof. Paolo Ruggerone and Dr. Giuliano Malloci from the University of Cagliari for insightful discussions about the web server algorithms adopted in the present study.

Funding Information:
We thank the Netherlands Organization for Scientific Research (NWO) for financial support. We also thank Prof. Paolo Ruggerone and Dr. Giuliano Malloci from the University of Cagliari for insightful discussions about the web server algorithms adopted in the present study. The present research did not receive any specific grant.

Publisher Copyright:
© 2021 Elsevier B.V.

Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.

Keywords

Central helix funnel
DFT
Ion binding
Physiological electrolytes
SARS-CoV
Spike protein

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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title = "SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations",

abstract = "The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions is still lacking. Our multi-approach study, based on the combination of structural experimental data and quantum-chemical DFT calculations, led to identify a sequestration site for sodium, potassium and chloride ions within the central cavity of both the SARS-CoV-1 and SARS-CoV-2 spike proteins. The same region was found as strictly conserved, even among the sequences of the bat-respective coronaviruses. Due to the prominent role of the main three electrolytes at many levels, and their possible implication in the molecular mechanisms of COVID-19 disease, our study can take the lead in important discoveries related to the SARS-CoV-2 biology, as well as in the design of novel effective therapeutic strategies.",

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author = "Enrico Margiotta and {Fonseca Guerra}, C{\'e}lia",

note = "Funding Information: We thank the Netherlands Organization for Scientific Research (NWO) for financial support. We also thank Prof. Paolo Ruggerone and Dr. Giuliano Malloci from the University of Cagliari for insightful discussions about the web server algorithms adopted in the present study. Funding Information: We thank the Netherlands Organization for Scientific Research (NWO) for financial support. We also thank Prof. Paolo Ruggerone and Dr. Giuliano Malloci from the University of Cagliari for insightful discussions about the web server algorithms adopted in the present study. The present research did not receive any specific grant. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",

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N2 - The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions is still lacking. Our multi-approach study, based on the combination of structural experimental data and quantum-chemical DFT calculations, led to identify a sequestration site for sodium, potassium and chloride ions within the central cavity of both the SARS-CoV-1 and SARS-CoV-2 spike proteins. The same region was found as strictly conserved, even among the sequences of the bat-respective coronaviruses. Due to the prominent role of the main three electrolytes at many levels, and their possible implication in the molecular mechanisms of COVID-19 disease, our study can take the lead in important discoveries related to the SARS-CoV-2 biology, as well as in the design of novel effective therapeutic strategies.

AB - The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions is still lacking. Our multi-approach study, based on the combination of structural experimental data and quantum-chemical DFT calculations, led to identify a sequestration site for sodium, potassium and chloride ions within the central cavity of both the SARS-CoV-1 and SARS-CoV-2 spike proteins. The same region was found as strictly conserved, even among the sequences of the bat-respective coronaviruses. Due to the prominent role of the main three electrolytes at many levels, and their possible implication in the molecular mechanisms of COVID-19 disease, our study can take the lead in important discoveries related to the SARS-CoV-2 biology, as well as in the design of novel effective therapeutic strategies.

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SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

Abstract

Bibliographical note

Keywords

UN SDGs

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