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 Full article

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2020, Volume: 30, Number: 4, Pages: 419-420 Pages count : 2 DOI: 10.1016/j.mencom.2020.07.004

Authors

Stroylov Victor S. ¹ , Svitanko Igor V. ^1,2

Affiliations

1	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	National Research University Higher School of Economics, 101000 Moscow, Russian Federation

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.

Stroylov V.S. , Svitanko I.V.
Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
Mendeleev Communications. 2020. V.30. N4. P.419-420. DOI: 10.1016/j.mencom.2020.07.004 WOS Scopus OpenAlex

Web of science:	WOS:000557884000004
Scopus:	2-s2.0-85088044982
OpenAlex:	W3046359952

DB	Citing
OpenAlex	15
Scopus	14
Web of science	14