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

Papaj, Katarzyna and Spychalska, Patrycja and Hopko, Katarzyna and Kapica, Patryk and Fisher, Andre and Lill, Markus A. and Bagrowska, Weronika and Nowak, Jakub and Szleper, Katarzyna and Smieško, Martin and Kasprzycka, Anna and Góra, Artur. (2021) Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals (Basel, Switzerland), 14 (11). p. 1153.

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Official URL: https://edoc.unibas.ch/85515/

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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.
Faculties and Departments:05 Faculty of Science > Departement Pharmazeutische Wissenschaften > Pharmazie > Computational Pharmacy (Lill)
UniBasel Contributors:Smiesko, Martin and Fischer, André and Lill, Markus A.
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:08 Nov 2022 04:10
Deposited On:12 Dec 2021 17:55

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