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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Detalles Bibliográficos
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
Descripción
Sumario: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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