Home / Publications / Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors

Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors

Viktor Sergeevich Stroylov 1
Viktor Sergeevich Stroylov
, 
Igor Svitanko 1, 2
Igor Svitanko
10.1016/j.mencom.2020.07.004
Published 2020-06-26
Communication , Volume 30, Issue 4, 419-420
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Stroylov V. S., Svitanko I. Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 419-420.
GOST all authors (up to 50) Copy
Stroylov V. S., Svitanko I. Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors // Mendeleev Communications. 2020. Vol. 30. No. 4. pp. 419-420.
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TY - JOUR
DO - 10.1016/j.mencom.2020.07.004
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.004
TI - Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
T2 - Mendeleev Communications
AU - Stroylov, Viktor Sergeevich
AU - Svitanko, Igor
PY - 2020
DA - 2020/06/26
PB - Mendeleev Communications
SP - 419-420
IS - 4
VL - 30
ER -
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@article{2020_Stroylov,
author = {Viktor Sergeevich Stroylov and Igor Svitanko},
title = {Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors},
journal = {Mendeleev Communications},
year = {2020},
volume = {30},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.004},
number = {4},
pages = {419--420},
doi = {10.1016/j.mencom.2020.07.004}
}
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Stroylov, Viktor Sergeevich, and Igor Svitanko. “Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors.” Mendeleev Communications, vol. 30, no. 4, Jun. 2020, pp. 419-420. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2020.07.004.

Keywords

disulfiram
main protease Mpro
molecular docking
molecular dynamics
neratinib
SARS-CoV-2

Abstract

Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease Mpro by a combination of ‘on-top docking’ procedure, expert evaluation of potential hits and molecular dynamics is reported herein. This finding shows the importance of further development of virtual screening add-ons.

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