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Structure-based identification of naphthoquinones and derivatives as novel inhibitors of main protease Mpro and papain-like protease PLpro of SARS-CoV-2.
Santos LH, Kronenberger T, Almeida RG, Silva EB, Rocha REO, Oliveira JC, Barreto LV, Skinner D, Fajtová P, Giardini MA, Woodworth B, Bardine C, Lourenço AL, Craik CS, Poso A, Podust LM, McKerrow JH, Siqueira-Neto JL, O'Donoghue AJ, da Silva Júnior EN, Ferreira RS. Santos LH, et al. Among authors: poso a. bioRxiv [Preprint]. 2022 Jan 5:2022.01.05.475095. doi: 10.1101/2022.01.05.475095. bioRxiv. 2022. PMID: 35018373 Free PMC article. Updated. Preprint.
SARS-COV-2 Mpro conformational changes induced by covalently bound ligands.
Ferreira GM, Kronenberger T, Tonduru AK, Hirata RDC, Hirata MH, Poso A. Ferreira GM, et al. Among authors: poso a. J Biomol Struct Dyn. 2022;40(22):12347-12357. doi: 10.1080/07391102.2021.1970626. Epub 2021 Sep 13. J Biomol Struct Dyn. 2022. PMID: 34516349 Free PMC article.
Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
Pillaiyar T, Flury P, Krüger N, Su H, Schäkel L, Barbosa Da Silva E, Eppler O, Kronenberger T, Nie T, Luedtke S, Rocha C, Sylvester K, Petry MRI, McKerrow JH, Poso A, Pöhlmann S, Gütschow M, O'Donoghue AJ, Xu Y, Müller CE, Laufer SA. Pillaiyar T, et al. Among authors: poso a. J Med Chem. 2022 Jul 14;65(13):9376-9395. doi: 10.1021/acs.jmedchem.2c00636. Epub 2022 Jun 16. J Med Chem. 2022. PMID: 35709506
Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2.
Santos LH, Kronenberger T, Almeida RG, Silva EB, Rocha REO, Oliveira JC, Barreto LV, Skinner D, Fajtová P, Giardini MA, Woodworth B, Bardine C, Lourenço AL, Craik CS, Poso A, Podust LM, McKerrow JH, Siqueira-Neto JL, O'Donoghue AJ, da Silva Júnior EN, Ferreira RS. Santos LH, et al. Among authors: poso a. J Chem Inf Model. 2022 Dec 26;62(24):6553-6573. doi: 10.1021/acs.jcim.2c00693. Epub 2022 Aug 12. J Chem Inf Model. 2022. PMID: 35960688
Structure-based discovery of thiosemicarbazones as SARS-CoV-2 main protease inhibitors.
Maltarollo VG, da Silva EB, Kronenberger T, Sena Andrade MM, de Lima Marques GV, Cândido Oliveira NJ, Santos LH, Oliveira Rezende Júnior C, Cassiano Martinho AC, Skinner D, Fajtová P, M Fernandes TH, Silveira Dos Santos ED, Rodrigues Gazolla PA, Martins de Souza AP, da Silva ML, Dos Santos FS, Lavorato SN, Oliveira Bretas AC, Carvalho DT, Franco LL, Luedtke S, Giardini MA, Poso A, Dias LC, Podust LM, Alves RJ, McKerrow J, Andrade SF, Teixeira RR, Siqueira-Neto JL, O'Donoghue A, de Oliveira RB, Ferreira RS. Maltarollo VG, et al. Among authors: poso a. Future Med Chem. 2023 Jun;15(11):959-985. doi: 10.4155/fmc-2023-0034. Epub 2023 Jul 12. Future Med Chem. 2023. PMID: 37435731
297 results