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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Published inPharmaceuticals (Basel, Switzerland) Vol. 14; no. 11; p. 1153
Main Authors Papaj, Katarzyna, Spychalska, Patrycja, Hopko, Katarzyna, Kapica, Patryk, Fisher, Andre, Lill, Markus A, Bagrowska, Weronika, Nowak, Jakub, Szleper, Katarzyna, Smieško, Martin, Kasprzycka, Anna, Góra, Artur
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 12.11.2021
MDPI
Subjects
Communication
Coronaviruses
COVID-19
Experiments
Hydrogen bonds
Libraries
Ligands
Mpro
MST
Proteins
Severe acute respiratory syndrome coronavirus 2
Sulfur
thiocarbamates
Mpro
thiocarbamates
MST
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Summary: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.
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ISSN:1424-8247
1424-8247
DOI:10.3390/ph14111153