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

ABSTRACT: 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.

SUBMITTER: Papaj K

PROVIDER: S-EPMC8621115 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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

Papaj Katarzyna K Spychalska Patrycja P Hopko Katarzyna K Kapica Patryk P Fisher Andre A Lill Markus A MA Bagrowska Weronika W Nowak Jakub J Szleper Katarzyna K Smieško Martin M Kasprzycka Anna A Góra Artur A

Pharmaceuticals (Basel, Switzerland) 20211112 11

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 simpl ...[more]

PMID: 34832935

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