Copper(II) Inhibition of the SARS-CoV-2 Main Protease

In an analysis of the structural stability of the coronavirus main protease (Mpro), we identified regions of the protein that could be disabled by cobalt(III)-cation binding to histidines and cysteines [1]. Here we have extended our work to include copper(II) chelates, which we have docked to HIS 41...

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Autores principales: Garza-López, Roberto A., Kozak, John J., Gray, Harry B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: ChemRxiv 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7668746/
https://www.ncbi.nlm.nih.gov/pubmed/33200118
http://dx.doi.org/10.26434/chemrxiv.12673436
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author Garza-López, Roberto A.
Kozak, John J.
Gray, Harry B.
author_facet Garza-López, Roberto A.
Kozak, John J.
Gray, Harry B.
author_sort Garza-López, Roberto A.
collection PubMed
description In an analysis of the structural stability of the coronavirus main protease (Mpro), we identified regions of the protein that could be disabled by cobalt(III)-cation binding to histidines and cysteines [1]. Here we have extended our work to include copper(II) chelates, which we have docked to HIS 41 and CYS 145 in the Mpro active-site region. We have found stable docked structures where Cu(II) could readily bond to the CYS 145 thiolate, which would be lethal to the enzyme.
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spelling pubmed-76687462020-11-17 Copper(II) Inhibition of the SARS-CoV-2 Main Protease Garza-López, Roberto A. Kozak, John J. Gray, Harry B. ChemRxiv Article In an analysis of the structural stability of the coronavirus main protease (Mpro), we identified regions of the protein that could be disabled by cobalt(III)-cation binding to histidines and cysteines [1]. Here we have extended our work to include copper(II) chelates, which we have docked to HIS 41 and CYS 145 in the Mpro active-site region. We have found stable docked structures where Cu(II) could readily bond to the CYS 145 thiolate, which would be lethal to the enzyme. ChemRxiv 2020-07-21 /pmc/articles/PMC7668746/ /pubmed/33200118 http://dx.doi.org/10.26434/chemrxiv.12673436 Text en https://creativecommons.org/licenses/by-nc-nd/4.0/This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (https://creativecommons.org/licenses/by-nc-nd/4.0/) , which allows reusers to copy and distribute the material in any medium or format in unadapted form only, for noncommercial purposes only, and only so long as attribution is given to the creator.
spellingShingle Article
Garza-López, Roberto A.
Kozak, John J.
Gray, Harry B.
Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title_full Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title_fullStr Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title_full_unstemmed Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title_short Copper(II) Inhibition of the SARS-CoV-2 Main Protease
title_sort copper(ii) inhibition of the sars-cov-2 main protease
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7668746/
https://www.ncbi.nlm.nih.gov/pubmed/33200118
http://dx.doi.org/10.26434/chemrxiv.12673436
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