tetano
Editor, Senior Moderator
Chem Phys Lett
. 2021 May 16;771:138468.
doi: 10.1016/j.cplett.2021.138468. Epub 2021 Mar 8.
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
Eleni Pitsillou[SUP] 1 2 [/SUP], Julia Liang[SUP] 1 2 [/SUP], Andrew Hung[SUP] 2 [/SUP], Tom C Karagiannis[SUP] 1 3 [/SUP]
Affiliations
Abstract
The SARS-CoV-2 papain-like protease (PL[SUP]pro[/SUP]) 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[SUP]pro[/SUP] 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.
Keywords: COVID-19; Coronavirus; Dietary compounds; Molecular docking; Naphthalene-based inhibitors; Papain-like protease; SARS-CoV-2; deISGylating activity; deubiquitinase activity.
. 2021 May 16;771:138468.
doi: 10.1016/j.cplett.2021.138468. Epub 2021 Mar 8.
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
Eleni Pitsillou[SUP] 1 2 [/SUP], Julia Liang[SUP] 1 2 [/SUP], Andrew Hung[SUP] 2 [/SUP], Tom C Karagiannis[SUP] 1 3 [/SUP]
Affiliations
- PMID: 33716308
- PMCID: PMC7938750
- DOI: 10.1016/j.cplett.2021.138468
Abstract
The SARS-CoV-2 papain-like protease (PL[SUP]pro[/SUP]) 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[SUP]pro[/SUP] 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.
Keywords: COVID-19; Coronavirus; Dietary compounds; Molecular docking; Naphthalene-based inhibitors; Papain-like protease; SARS-CoV-2; deISGylating activity; deubiquitinase activity.