Article: SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations.
Computational & theoretical chemistry
2021 , Page(s) 113392
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 ... ...
| 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. |
|---|---|
| Language | English |
| Publishing date | 2021-08-05 |
| Publishing country | Netherlands |
| Document type | Journal Article |
| ZDB-ID | 2587365-9 |
| ISSN | 2210-271X |
| ISSN | 2210-271X |
| DOI | 10.1016/j.comptc.2021.113392 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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