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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: ferreira rs. 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.
A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers.
Rocha REO, Chaves EJF, Fischer PHC, Costa LSC, Grillo IB, da Cruz LEG, Guedes FC, da Silveira CH, Scotti MT, Camargo AD, Machado KS, Werhli AV, Ferreira RS, Rocha GB, de Lima LHF. Rocha REO, et al. Among authors: ferreira rs. J Biomol Struct Dyn. 2022;40(19):9214-9234. doi: 10.1080/07391102.2021.1924271. Epub 2021 May 10. J Biomol Struct Dyn. 2022. PMID: 33970798 Free PMC article.
Structure-Based Optimization of Quinazolines as Cruzain and TbrCATL Inhibitors.
Barbosa da Silva E, Rocha DA, Fortes IS, Yang W, Monti L, Siqueira-Neto JL, Caffrey CR, McKerrow J, Andrade SF, Ferreira RS. Barbosa da Silva E, et al. Among authors: ferreira rs. J Med Chem. 2021 Sep 9;64(17):13054-13071. doi: 10.1021/acs.jmedchem.1c01151. Epub 2021 Aug 30. J Med Chem. 2021. PMID: 34461718
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: ferreira rs. 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
It Takes Two to Tango, Part II: Synthesis of A-Ring Functionalised Quinones Containing Two Redox-Active Centres with Antitumour Activities.
Oliveira JC, de Carvalho RL, Sampaio HGS, Honorato J, Ellena JA, Martins FT, Pereira JVM, Costa PMS, Pessoa C, Ferreira RS, Araújo MH, Jacob C, da Silva Júnior EN. Oliveira JC, et al. Among authors: ferreira rs. Molecules. 2023 Feb 27;28(5):2222. doi: 10.3390/molecules28052222. Molecules. 2023. PMID: 36903471 Free PMC article.
243 results