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...
| الحاوية / القاعدة: | Pharmaceuticals |
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| المؤلفون الرئيسيون: | , , , , , , , , , , , |
| التنسيق: | مقال |
| اللغة: | الإنجليزية |
| منشور في: |
MDPI AG
2021-11-01
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| الموضوعات: | |
| الوصول للمادة أونلاين: | https://www.mdpi.com/1424-8247/14/11/1153 |
| _version_ | 1850418530490515456 |
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| 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 |
| collection | DOAJ |
| container_title | Pharmaceuticals |
| 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 |
| id | doaj-art-cfc8ba5fbeaa4b28b89a3a1f556103ea |
| institution | Directory of Open Access Journals |
| issn | 1424-8247 |
| language | English |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| spelling | doaj-art-cfc8ba5fbeaa4b28b89a3a1f556103ea2025-08-19T22:43:58ZengMDPI AGPharmaceuticals1424-82472021-11-011411115310.3390/ph14111153Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 MproKatarzyna Papaj0Patrycja Spychalska1Katarzyna Hopko2Patryk Kapica3Andre Fisher4Markus A. Lill5Weronika Bagrowska6Jakub Nowak7Katarzyna Szleper8Martin Smieško9Anna Kasprzycka10Artur Góra11Tunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandBiotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandBiotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandTunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandComputational Pharmacy, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 61, 4056 Basel, SwitzerlandComputational Pharmacy, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 61, 4056 Basel, SwitzerlandTunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandDepartment of Physical Biochemistry, Faculty of Biochemistry, Biophysics and Biotechnology, Jagiellonian University, Gronostajowa 7, 30-387 Krakow, PolandTunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandComputational Pharmacy, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 61, 4056 Basel, SwitzerlandBiotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandTunneling Group, Biotechnology Centre, Silesian University of Technology, Krzywoustego 8, 44-100 Gliwice, PolandIn 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.https://www.mdpi.com/1424-8247/14/11/1153MprothiocarbamatesMST |
| spellingShingle | 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 Mpro thiocarbamates MST |
| title | 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_short | 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 |
| topic | Mpro thiocarbamates MST |
| url | https://www.mdpi.com/1424-8247/14/11/1153 |
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