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Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors

VG. Maltarollo, EB. da Silva, T. Kronenberger, MM. Sena Andrade, GV. de Lima Marques, NJ. Cândido Oliveira, LH. Santos, C. Oliveira Rezende Júnior, AC. Cassiano Martinho, D. Skinner, P. Fajtová, TH. M Fernandes, ED. Silveira Dos Santos, PA....

. 2023 ; 15 (11) : 959-985. [pub] 20230712

Jazyk angličtina Země Anglie, Velká Británie

Typ dokumentu časopisecké články, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/bmc23017069

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.

Centro das Ciências Biológicas e da Saúde Universidade Federal do Oeste da Bahia Barreiras Bahia 47810 047 Brazil

Cluster of Excellence iFIT 'Image Guided and Functionally Instructed Tumor Therapies' University of Tübingen Tübingen 72076 Germany

Departamento de Produtos Farmacêuticos Faculdade de Farmácia Universidade Federal de Minas Gerais 31270 901 Brazil

Department of Biochemistry and Immunology Federal University of Minas Gerais Belo Horizonte Minas Gerais 31270 901 Brazil

Grupo de Síntese e Pesquisa de Compostos Bioativos Departamento de Química Universidade Federal de Viçosa Viçosa Minas Gerais 36570 900 Brazil

Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague 16610 Czech Republic

Institute of Pharmaceutical Sciences Eberhard Karls Universität Tübingen Tübingen 72076 Germany

Instituto de Química Universidade Estadual de Campinas Campinas São Paulo 13083 970 Brazil

Instituto de Química Universidade Federal de Uberlândia Uberlândia Minas Gerais 38400 902 Brazil

Pharmaceutical Synthesis Group Departamento de Produção de Matéria Prima Universidade Federal do Rio Grande do Sul Porto Alegre Rio Grande do Sul 90160 093 Brazil

Programa de Pós Graduação em Ciências Farmacêuticas Faculdade de Farmácia Universidade Federal do Rio Grande do Sul Porto Alegre Rio Grande do Sul 90160 093 Brazil

School of Pharmacy Faculty of Health Sciences University of Eastern Finland Kuopio 70211 Finland

Skaggs School of Pharmacy and Pharmaceutical Sciences University of California San Diego 9500 Gilman Drive La Jolla CA 92093 0657 USA

Tübingen Center for Academic Drug Discovery Auf der Morgenstelle 8 Tübingen 72076 Germany

Citace poskytuje Crossref.org

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