Polymethine Dyes as Probes for Detecting the SARS-COV-2 Coronavirus: In silico Molecular Docking Study
نویسندگان
چکیده
The noncovalent interaction between various polymethine dyes (45 compounds in total) and a spike protein (S), one of the main structural component SARS-CoV-2 coronavirus, is studied silico (molecular docking) to develop effective probes detect virus. energies spatial configurations complexes dye molecules with S are found. We showed that cationic neutral squarylium do not form stable S. Some anionic having negative total Etot may be recommended for practical research.
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ژورنال
عنوان ژورنال: Russian Journal of Physical Chemistry B
سال: 2021
ISSN: ['1990-7923', '1990-7931']
DOI: https://doi.org/10.1134/s1990793121010267