Identification of potential inhibitors of coronavirus SARS-CoV-2 using the methods of virtual screening and molecular modeling
https://doi.org/10.29235/1561-8323-2020-64-3-308-316
Abstract
To find small-molecule compounds that can simulate the structural and functional properties of the high affinity X77 ligand of the main protease of SARS-CoV-2 - etiologic agent of COVID-19, the virtual screening of 9 molecular libraries of the Pharmit web server containing over 213.5 million chemical structures was performed. Using molecular modeling, the neutralizing activity of the identified molecules was evaluated, resulting in 5 leader compounds promising for synthesis and testing for antiviral activity. The data obtained indicate that these compounds may be used as basic structures for the development of effective drugs to treat the novel coronavirus infection.
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), Principal researcher
5/2, kuprevich Str., 220141, Minsk
Yu. V. Kornoushenko
Institute of Bioorganic Chemistry of the National Academy of Sciences of Belarus
Belarus
Belarus
Kornoushenko Yuri V. – Ph. D. (Chemistry), Senior researcher
5/2, kuprevich Str., 220141, Minsk
A. D. Karpenko
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Karpenko Anna D. – Postgraduate student
6, Surganov Str., 220012, Minsk
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, General Director
6, Surganov Str., 220012, Minsk
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