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Targeting dihydroorotate dehydrogenase (DHODH) for host-directed therapy: Discovery of a novel alkyne-based scaffold inhibitor effective against SARS-CoV-2.

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Title: Targeting dihydroorotate dehydrogenase (DHODH) for host-directed therapy: Discovery of a novel alkyne-based scaffold inhibitor effective against SARS-CoV-2.
Authors: Vaidergorn MM; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Purificação AD; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Leite PIP; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Silva-Mendonça S; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil., Silva WJL; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil., Santos TD; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Silva DG; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Godoi BF; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil., Sacramento CQ; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil., Mattos M; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil., Fintelman-Rodrigues N; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil., Freitas CS; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil., Damasceno LEA; Center of Research in Inflammatory Diseases (CRID), Department of Pharmacology, Ribeirão Preto Medical School, University of São Paulo, Ribeirão Preto, SP, 14040-900, Brazil., Shishikura Y; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK., Brown A; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK., Wrobel K; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK., Riley J; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK., Souza TML; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil., Read KD; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK., Alves-Filho JC; Center of Research in Inflammatory Diseases (CRID), Department of Pharmacology, Ribeirão Preto Medical School, University of São Paulo, Ribeirão Preto, SP, 14040-900, Brazil., Andrade CH; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil. Electronic address: carolina@ufg.br., Nonato MC; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil. Electronic address: cristy@fcfrp.usp.br., Emery FS; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil. Electronic address: flavioemery@usp.br.
Source: European journal of medicinal chemistry [Eur J Med Chem] 2025 Nov 05; Vol. 297, pp. 117876. Date of Electronic Publication: 2025 Jun 21.
Publication Type: Journal Article
Journal Info: Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE
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  Data: Targeting dihydroorotate dehydrogenase (DHODH) for host-directed therapy: Discovery of a novel alkyne-based scaffold inhibitor effective against SARS-CoV-2.
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  Data: <searchLink fieldCode="AU" term="%22Vaidergorn+MM%22">Vaidergorn MM</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Purificação+AD%22">Purificação AD</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Leite+PIP%22">Leite PIP</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Silva-Mendonça+S%22">Silva-Mendonça S</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil.<br /><searchLink fieldCode="AU" term="%22Silva+WJL%22">Silva WJL</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil.<br /><searchLink fieldCode="AU" term="%22Santos+TD%22">Santos TD</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Silva+DG%22">Silva DG</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Godoi+BF%22">Godoi BF</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil.<br /><searchLink fieldCode="AU" term="%22Sacramento+CQ%22">Sacramento CQ</searchLink>; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Mattos+M%22">Mattos M</searchLink>; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Fintelman-Rodrigues+N%22">Fintelman-Rodrigues N</searchLink>; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Freitas+CS%22">Freitas CS</searchLink>; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Damasceno+LEA%22">Damasceno LEA</searchLink>; Center of Research in Inflammatory Diseases (CRID), Department of Pharmacology, Ribeirão Preto Medical School, University of São Paulo, Ribeirão Preto, SP, 14040-900, Brazil.<br /><searchLink fieldCode="AU" term="%22Shishikura+Y%22">Shishikura Y</searchLink>; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK.<br /><searchLink fieldCode="AU" term="%22Brown+A%22">Brown A</searchLink>; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK.<br /><searchLink fieldCode="AU" term="%22Wrobel+K%22">Wrobel K</searchLink>; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK.<br /><searchLink fieldCode="AU" term="%22Riley+J%22">Riley J</searchLink>; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK.<br /><searchLink fieldCode="AU" term="%22Souza+TML%22">Souza TML</searchLink>; Laboratory of Immunopharmacology, Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (Fiocruz), Rio de Janeiro, RJ, Brazil; National Institute for Science and Technology on Innovation in Diseases of Neglected Populations (INCT/IDPN), Center for Technological Development in Health (CDTS), Fiocruz, Rio de Janeiro, RJ, Brazil.<br /><searchLink fieldCode="AU" term="%22Read+KD%22">Read KD</searchLink>; Drug Discovery Unit, University of Dundee, School of Life Sciences, Dow Street, Dundee, DD1 5EH, UK.<br /><searchLink fieldCode="AU" term="%22Alves-Filho+JC%22">Alves-Filho JC</searchLink>; Center of Research in Inflammatory Diseases (CRID), Department of Pharmacology, Ribeirão Preto Medical School, University of São Paulo, Ribeirão Preto, SP, 14040-900, Brazil.<br /><searchLink fieldCode="AU" term="%22Andrade+CH%22">Andrade CH</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculty of Pharmacy, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil; Center for Excellence in Artificial Intelligence (CEIA), Institute of Informatics, Universidade Federal de Goiás, Goiânia, 74605-170, GO, Brazil. Electronic address: carolina@ufg.br.<br /><searchLink fieldCode="AU" term="%22Nonato+MC%22">Nonato MC</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Protein Crystallography Laboratory, Department of Biomolecular Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil. Electronic address: cristy@fcfrp.usp.br.<br /><searchLink fieldCode="AU" term="%22Emery+FS%22">Emery FS</searchLink>; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil; Laboratory of Heterocyclic and Medicinal Chemistry (QHeteM), Department of Pharmaceutical Sciences, School of Pharmaceutical Sciences at Ribeirao Preto, University of São Paulo, Ribeirão Preto, 14040-903, SP, Brazil. Electronic address: flavioemery@usp.br.
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