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

Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease M(pro) 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...

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Detalles Bibliográficos
Autores principales: Stroylov, Victor S., Svitanko, Igor V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7402654/
http://dx.doi.org/10.1016/j.mencom.2020.07.004
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author Stroylov, Victor S.
Svitanko, Igor V.
author_facet Stroylov, Victor S.
Svitanko, Igor V.
author_sort Stroylov, Victor S.
collection PubMed
description Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease M(pro) 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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spelling pubmed-74026542020-08-05 Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors Stroylov, Victor S. Svitanko, Igor V. Mendeleev Communications Article Identification of disulfiram and neratinib as putative covalent inhibitors of SARS-CoV-2 virus main protease M(pro) 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. 2020 2020-08-04 /pmc/articles/PMC7402654/ http://dx.doi.org/10.1016/j.mencom.2020.07.004 Text en . Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Stroylov, Victor S.
Svitanko, Igor V.
Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title_full Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title_fullStr Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title_full_unstemmed Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title_short Computational identification of disulfiram and neratinib as putative SARS-CoV-2 main protease inhibitors
title_sort computational identification of disulfiram and neratinib as putative sars-cov-2 main protease inhibitors
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7402654/
http://dx.doi.org/10.1016/j.mencom.2020.07.004
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