In silico screening of the potential SARS-CoV-2 inhibitors blocking the HR1 trimer of the coronavirus protein S
https://doi.org/10.29235/1561-8323-2022-66-2-156-166
Abstract
A virtual library of biologically active molecules has been formed and in silico screening has been carried out for identification of small-molecule chemical compounds – potential SARS-CoV-2 inhibitors able to bind to the HR1 trimer of the protein S and to block the formation of a six-helix bundle 6-HB, which is critical for the virus-cell fusion and viral infectivity. Molecular modeling methods were used to evaluate the binding affinity of the identified compounds to the HR1 trimer of the protein S. As a result, 12 molecules exhibiting the high binding affinity to this functionally important region of the virus were found. The data obtained indicate the promise of using these compounds in the development of new antiviral drugs presenting SARS-CoV-2 fusion inhibitors that can block the virus entry into the host cell.
About the Authors
A. M. Andrianov
Institute of Bioorganic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Andrianov Alexander M. – D. Sc. (Chemistry)
5/2, Kuprevich Str., 220141, Minsk
K. V. Furs
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Furs Konstantin V. – Software Engineer
6, Surganov Str., 220012
A. M. Yushkevich
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Yushkevich Artsemi M. – Trainee of Junior Researcher
6, Surganov Str., 220012
A. V. Gonchar
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Gonchar Anna V. – Trainee of Junior Researcher
6, Surganov Str., 220012
A. V. Tuzikov
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Tuzikov Alexander V. – Corresponding Member, D. Sc. (Physics and Mathematics), Professor, Head of the Laboratory
6, Surganov Str., 220012
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