Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation
Detalhes
- Tipo de apresentação: Exposição de Pôster
- Eixo temático: Química Medicinal - MED
- Palavras chaves: Zika Virus; Drug Discovery; NS3 protease; Virtual Screening;
- 1 Laboratory of Molecular Modeling and Drug Design (LabMol) / Faculty of Pharmacy / Federal University of Goiás
- 2 Federal University of Goiás
- 3 University of California
- 4 Institute of Physics of São Carlos, University of São Paulo, São Carlos, SP, Brazil
- 5 Collaborations Pharmaceuticals, Inc., Raleigh, NC, USA
- 6 Fundação Oswaldo Cruz
- 7 Universidade Federal de Goiás
- 8 University of North Carolina - University of North Carolina at Chapel Hill, USA.
- 9 Department of Pharmacology, Physiology and Neuroscience, Rutgers University–New Jersey Medical School, Newark
Discovery of novel Zika virus NS3 protein inhibitors through the integration of docking, machine learning models and experimental evaluation
Bruna Katiele de Paula Sousa
Laboratory of Molecular Modeling and Drug Design (LabMol) / Faculty of Pharmacy / Federal University of Goiás
Resumo
Virtual screening for ZIKV NS3 proteíns prioritized 59 promising virtual hits. 16 compounds inhibited ZIKV in cells and enzymatic assays showed that one compound inhibited ZIKV NS3 protease.
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Bruna Katiele de Paula Sousa
Muito obrigada Gustavo.