4.6 Article

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

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PHARMACEUTICALS
卷 14, 期 11, 页码 -

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MDPI
DOI: 10.3390/ph14111153

关键词

Mpro; thiocarbamates; MST

资金

  1. Silesian University of Technology's own scholarship fund in the field of research and development, year 2019 [05/FSW18/0003-05/2019]

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In this study, a small library of thionocarbamates, thiolocarbamates, sulfide, and disulfide were tested as potential lead compounds for SARS-CoV-2 Mpro drug design using the microscale thermophoresis technique. The identified binder from the thionocarbamates group showed high potential for future modifications to improve affinity and solubility. Computational studies highlighted the inadequacy of simple approaches and the necessity of more advanced methods to properly evaluate the affinity of potential SARS-CoV-2 Mpro binders.
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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