Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro

In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design. The successfully identified binder is a representative of the thionocarbamates grou...

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Autores principales:	Katarzyna Papaj, Patrycja Spychalska, Katarzyna Hopko, Patryk Kapica, Andre Fisher, Markus A. Lill, Weronika Bagrowska, Jakub Nowak, Katarzyna Szleper, Martin Smieško, Anna Kasprzycka, Artur Góra
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Mpro thiocarbamates MST Medicine R Pharmacy and materia medica RS1-441
Acceso en línea:	https://doaj.org/article/cfc8ba5fbeaa4b28b89a3a1f556103ea
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spelling	oai:doaj.org-article:cfc8ba5fbeaa4b28b89a3a1f556103ea2021-11-25T18:39:45ZInvestigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro10.3390/ph141111531424-8247https://doaj.org/article/cfc8ba5fbeaa4b28b89a3a1f556103ea2021-11-01T00:00:00Zhttps://www.mdpi.com/1424-8247/14/11/1153https://doaj.org/toc/1424-8247In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design. The successfully identified binder is a representative of the thionocarbamates group with a high potential for future modifications aiming for higher affinity and solubility. The experimental analysis was extended by computational studies that show insufficient accuracy of the simplest and widely applied approaches and underline the necessity of applying more advanced methods to properly evaluate the affinity of potential SARS-CoV-2 Mpro binders.Katarzyna PapajPatrycja SpychalskaKatarzyna HopkoPatryk KapicaAndre FisherMarkus A. LillWeronika BagrowskaJakub NowakKatarzyna SzleperMartin SmieškoAnna KasprzyckaArtur GóraMDPI AGarticleMprothiocarbamatesMSTMedicineRPharmacy and materia medicaRS1-441ENPharmaceuticals, Vol 14, Iss 1153, p 1153 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Mpro thiocarbamates MST Medicine R Pharmacy and materia medica RS1-441
spellingShingle	Mpro thiocarbamates MST Medicine R Pharmacy and materia medica RS1-441 Katarzyna Papaj Patrycja Spychalska Katarzyna Hopko Patryk Kapica Andre Fisher Markus A. Lill Weronika Bagrowska Jakub Nowak Katarzyna Szleper Martin Smieško Anna Kasprzycka Artur Góra Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
description	In the present study we tested, using the microscale thermophoresis technique, a small library of thionocarbamates, thiolocarbamates, sulfide and disulfide as potential lead compounds for SARS-CoV-2 Mpro drug design. The successfully identified binder is a representative of the thionocarbamates group with a high potential for future modifications aiming for higher affinity and solubility. The experimental analysis was extended by computational studies that show insufficient accuracy of the simplest and widely applied approaches and underline the necessity of applying more advanced methods to properly evaluate the affinity of potential SARS-CoV-2 Mpro binders.
format	article
author	Katarzyna Papaj Patrycja Spychalska Katarzyna Hopko Patryk Kapica Andre Fisher Markus A. Lill Weronika Bagrowska Jakub Nowak Katarzyna Szleper Martin Smieško Anna Kasprzycka Artur Góra
author_facet	Katarzyna Papaj Patrycja Spychalska Katarzyna Hopko Patryk Kapica Andre Fisher Markus A. Lill Weronika Bagrowska Jakub Nowak Katarzyna Szleper Martin Smieško Anna Kasprzycka Artur Góra
author_sort	Katarzyna Papaj
title	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
title_short	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
title_full	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
title_fullStr	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
title_full_unstemmed	Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro
title_sort	investigation of thiocarbamates as potential inhibitors of the sars-cov-2 mpro
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/cfc8ba5fbeaa4b28b89a3a1f556103ea
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Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro

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