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

Discovery of novel SARS-CoV-2 main protease (M ) inhibitors using a structure-based drug discovery strategy. Virtual screening employing covalent and noncovalent docking was performed to discover M inhibitors, which were subsequently evaluated in biochemical and cellular assays. 91 virtual hits were...

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Bibliographic Details

Published in:	Future medicinal chemistry Vol. 15; no. 11; pp. 959 - 985
Main Authors:	Maltarollo, Vinícius Gonçalves, da Silva, Elany Barbosa, Kronenberger, Thales, 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, Fajtová, Pavla, M Fernandes, Thaís H, Silveira Dos Santos, Eduardo da, Rodrigues Gazolla, Poliana A, Martins de Souza, Ana P, da Silva, Milene Lopes, Dos Santos, Fabíola S, Lavorato, Stefânia N, Oliveira Bretas, Ana C, Carvalho, Diogo Teixeira, Franco, Lucas Lopardi, Luedtke, Stephanie, Giardini, Miriam A, Poso, Antti, Dias, Luiz C, Podust, Larissa M, Alves, Ricardo J, McKerrow, James, Andrade, Saulo F, Teixeira, Róbson R, Siqueira-Neto, Jair L, O'Donoghue, Anthony, de Oliveira, Renata B, Ferreira, Rafaela S
Format:	Journal Article
Language:	English
Published:	England Newlands Press Ltd 01-06-2023
Subjects:	computer-aided drug design coronavirus molecular docking molecular dynamics simulations protease inhibitors SARS-CoV-2 virtual screening molecular dynamics simulations SARS-CoV-2 molecular docking Mpro virtual screening protease inhibitors coronavirus computer-aided drug design
Online Access:	Get full text
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