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Autor
Alves, Ricardo J 1 Andrade, Saulo F 1 Carvalho, Diogo Teixeira 1 Cassiano Martinho, Ana C 1 Cândido Oliveira, Nereu J 1 Dias, Luiz C 1 Dos Santos, Fabíola S 1 Fajtová, Pavla 1 Ferreira, Rafaela S 1 Franco, Lucas Lopardi 1 Giardini, Miriam A 1 Kronenberger, Thales 1 Lavorato, Stefânia N 1 Luedtke, Stephanie 1 M Fernandes, Thaís H 1 Maltarollo, Vinícius Gonçalves 1 Martins de Souza, Ana P 1 McKerrow, James 1 O'Donoghue, Anthony 1 Oliveira Bretas, Ana C 1
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Pracoviště
Centro das Ciências Biológicas e da S... 1 Cluster of Excellence iFIT 'Image Gui... 1 Departamento de Produtos Farmacêutico... 1 Department of Biochemistry and Immuno... 1 Grupo de Síntese e Pesquisa de Compos... 1 Institute of Organic Chemistry and Bi... 1 Institute of Pharmaceutical Sciences ... 1 Instituto de Química Universidade Est... 1 Instituto de Química Universidade Fed... 1 Pharmaceutical Synthesis Group Depart... 1 Programa de Pós Graduação em Ciências... 1 School of Pharmacy Faculty of Health ... 1 Skaggs School of Pharmacy and Pharmac... 1 Tübingen Center for Academic Drug Dis... 1
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Autor
Alves, Ricardo J 1 Andrade, Saulo F 1 Carvalho, Diogo Teixeira 1 Cassiano Martinho, Ana C 1 Cândido Oliveira, Nereu J 1 Dias, Luiz C 1 Dos Santos, Fabíola S 1 Fajtová, Pavla 1 Ferreira, Rafaela S 1 Franco, Lucas Lopardi 1 Giardini, Miriam A 1 Kronenberger, Thales 1 Lavorato, Stefânia N 1 Luedtke, Stephanie 1 M Fernandes, Thaís H 1 Maltarollo, Vinícius Gonçalves 1 Martins de Souza, Ana P 1 McKerrow, James 1 O'Donoghue, Anthony 1 Oliveira Bretas, Ana C 1
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Pracoviště
Centro das Ciências Biológicas e da S... 1 Cluster of Excellence iFIT 'Image Gui... 1 Departamento de Produtos Farmacêutico... 1 Department of Biochemistry and Immuno... 1 Grupo de Síntese e Pesquisa de Compos... 1 Institute of Organic Chemistry and Bi... 1 Institute of Pharmaceutical Sciences ... 1 Instituto de Química Universidade Est... 1 Instituto de Química Universidade Fed... 1 Pharmaceutical Synthesis Group Depart... 1 Programa de Pós Graduação em Ciências... 1 School of Pharmacy Faculty of Health ... 1 Skaggs School of Pharmacy and Pharmac... 1 Tübingen Center for Academic Drug Dis... 1
- Formát
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- Kategorie
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- Maltarollo, Vinícius Gonçalves
- da Silva, Elany Barbosa
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Kronenberger, Thales
Autor Kronenberger, Thales ORCID Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Tübingen 72076, Germany Cluster of Excellence iFIT (EXC 2180) 'Image-Guided & Functionally Instructed Tumor Therapies', University of Tübingen, Tübingen, 72076, Germany Tübingen Center for Academic Drug Discovery, Auf der Morgenstelle 8, Tübingen, 72076, Germany School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, 70211, Finland
- Sena Andrade, Marina Mol
- de Lima Marques, Gabriel V
- Cândido Oliveira, Nereu J
- Santos, Lucianna H
- Oliveira Rezende Júnior, Celso de
- Cassiano Martinho, Ana C
- Skinner, Danielle
PubMed
37435731
DOI
10.4155/fmc-2023-0034
Knihovny.cz E-zdroje
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.
- MeSH
- antivirové látky farmakologie chemie MeSH
- COVID-19 * MeSH
- inhibitory proteas farmakologie chemie MeSH
- lidé MeSH
- SARS-CoV-2 MeSH
- simulace molekulového dockingu MeSH
- thiosemikarbazony * farmakologie MeSH
- virové nestrukturální proteiny MeSH
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- lidé MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
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