Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study

The noncovalent interaction between various polymethine dyes (45 compounds in total) and a spike protein (S), one of the main structural component of the SARS-CoV-2 coronavirus, is studied in silico (molecular docking) to develop effective probes to detect the virus. The interaction energies and the...

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Autores principales: Pronkin, P. G., Tatikolov, A. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Pleiades Publishing 2021
Materias:
Structure of Chemical Compounds, Quantum Chemistry, Spectroscopy
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8064416/
http://dx.doi.org/10.1134/S1990793121010267
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author Pronkin, P. G.
Tatikolov, A. S.
author_facet Pronkin, P. G.
Tatikolov, A. S.
author_sort Pronkin, P. G.
collection PubMed
description The noncovalent interaction between various polymethine dyes (45 compounds in total) and a spike protein (S), one of the main structural component of the SARS-CoV-2 coronavirus, is studied in silico (molecular docking) to develop effective probes to detect the virus. The interaction energies and the spatial configurations of the complexes of the dye molecules with S are found. We showed that cationic polymethine dyes and neutral squarylium dyes do not form stable complexes with S. Some anionic dyes having negative total energies E(tot) may be recommended for practical research.
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spelling pubmed-80644162021-04-26 Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study Pronkin, P. G. Tatikolov, A. S. Russ. J. Phys. Chem. B Structure of Chemical Compounds, Quantum Chemistry, Spectroscopy The noncovalent interaction between various polymethine dyes (45 compounds in total) and a spike protein (S), one of the main structural component of the SARS-CoV-2 coronavirus, is studied in silico (molecular docking) to develop effective probes to detect the virus. The interaction energies and the spatial configurations of the complexes of the dye molecules with S are found. We showed that cationic polymethine dyes and neutral squarylium dyes do not form stable complexes with S. Some anionic dyes having negative total energies E(tot) may be recommended for practical research. Pleiades Publishing 2021-04-23 2021 /pmc/articles/PMC8064416/ http://dx.doi.org/10.1134/S1990793121010267 Text en © Pleiades Publishing, Ltd. 2021, ISSN 1990-7931, Russian Journal of Physical Chemistry B, 2021, Vol. 15, No. 1, pp. 25–32. © Pleiades Publishing, Ltd., 2021.Russian Text © The Author(s), 2021, published in Khimicheskaya Fizika, 2021, Vol. 40, No. 2, pp. 3–10. This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.
spellingShingle Structure of Chemical Compounds, Quantum Chemistry, Spectroscopy
Pronkin, P. G.
Tatikolov, A. S.
Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title_full Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title_fullStr Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title_full_unstemmed Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title_short Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
title_sort polymethine dyes as probes for detecting the sars-cov-2 coronavirus: in silico molecular docking study
topic Structure of Chemical Compounds, Quantum Chemistry, Spectroscopy
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8064416/
http://dx.doi.org/10.1134/S1990793121010267
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