Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00574796" target="_blank" >RIV/61388963:_____/23:00574796 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.4155/fmc-2023-0034" target="_blank" >https://doi.org/10.4155/fmc-2023-0034</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.4155/fmc-2023-0034" target="_blank" >10.4155/fmc-2023-0034</a>
Alternative languages
Result language
angličtina
Original language name
Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors
Original language description
Aim: Discovery of novel SARS-CoV-2 main protease (Mpro) inhibitors using a structure-based drug discovery strategy. Materials & methods: Virtual screening employing covalent and noncovalent docking was performed to discover Mpro inhibitors, which were subsequently evaluated in biochemical and cellular assays. Results: 91 virtual hits were selected for biochemical assays, and four were confirmed as reversible inhibitors of SARS CoV-2 Mpro with IC50 values of 0.4–3 μM. They were also shown to inhibit SARS-CoV-1 Mpro and human cathepsin L. Molecular dynamics simulations indicated the stability of the Mpro inhibitor complexes and the interaction of ligands at the subsites. Conclusion: This approach led to the discovery of novel thiosemicarbazones as potent SARS-CoV-2 Mpro inhibitors.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Future Medicinal Chemistry
ISSN
1756-8919
e-ISSN
1756-8927
Volume of the periodical
15
Issue of the periodical within the volume
11
Country of publishing house
GB - UNITED KINGDOM
Number of pages
27
Pages from-to
959-985
UT code for WoS article
001024699400001
EID of the result in the Scopus database
2-s2.0-85168222207