Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies

The SARS-CoV-2 papain-like protease (PL(pro)) is a suitable target for drug development, and its deubiquitinating and deISGylating activities have also been reported. In this study, molecular docking was used to investigate the binding properties of a selection of dietary compounds and naphthalene-b...

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Autores principales: Pitsillou, Eleni, Liang, Julia, Hung, Andrew, Karagiannis, Tom C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7938750/
https://www.ncbi.nlm.nih.gov/pubmed/33716308
http://dx.doi.org/10.1016/j.cplett.2021.138468
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author Pitsillou, Eleni
Liang, Julia
Hung, Andrew
Karagiannis, Tom C.
author_facet Pitsillou, Eleni
Liang, Julia
Hung, Andrew
Karagiannis, Tom C.
author_sort Pitsillou, Eleni
collection PubMed
description The SARS-CoV-2 papain-like protease (PL(pro)) is a suitable target for drug development, and its deubiquitinating and deISGylating activities have also been reported. In this study, molecular docking was used to investigate the binding properties of a selection of dietary compounds and naphthalene-based inhibitors to the previously characterised binding site of GRL-0617. The structures of the SARS-CoV-2 and SARS-CoV PL(pro) in complex with interferon-stimulated gene 15 (ISG15) and lysine 48 (K48)-linked diubiquitin were utilised. To predict whether compounds could potentially interfere with the binding of these cellular modifiers, docking was conducted in the absence and presence of ISG15 and K48-linked diubiquitin.
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spelling pubmed-79387502021-03-09 Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies Pitsillou, Eleni Liang, Julia Hung, Andrew Karagiannis, Tom C. Chem Phys Lett Research Paper The SARS-CoV-2 papain-like protease (PL(pro)) is a suitable target for drug development, and its deubiquitinating and deISGylating activities have also been reported. In this study, molecular docking was used to investigate the binding properties of a selection of dietary compounds and naphthalene-based inhibitors to the previously characterised binding site of GRL-0617. The structures of the SARS-CoV-2 and SARS-CoV PL(pro) in complex with interferon-stimulated gene 15 (ISG15) and lysine 48 (K48)-linked diubiquitin were utilised. To predict whether compounds could potentially interfere with the binding of these cellular modifiers, docking was conducted in the absence and presence of ISG15 and K48-linked diubiquitin. Elsevier B.V. 2021-05-16 2021-03-08 /pmc/articles/PMC7938750/ /pubmed/33716308 http://dx.doi.org/10.1016/j.cplett.2021.138468 Text en © 2021 Elsevier B.V. All rights reserved. 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 Research Paper
Pitsillou, Eleni
Liang, Julia
Hung, Andrew
Karagiannis, Tom C.
Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title_full Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title_fullStr Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title_full_unstemmed Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title_short Inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies
title_sort inhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the sars-cov-2 papain-like protease by small molecules: in silico studies
topic Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7938750/
https://www.ncbi.nlm.nih.gov/pubmed/33716308
http://dx.doi.org/10.1016/j.cplett.2021.138468
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