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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: rocha reo. 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
Propedia: a database for protein-peptide identification based on a hybrid clustering algorithm.
Martins PM, Santos LH, Mariano D, Queiroz FC, Bastos LL, Gomes IS, Fischer PHC, Rocha REO, Silveira SA, de Lima LHF, de Magalhães MTQ, Oliveira MGA, de Melo-Minardi RC. Martins PM, et al. Among authors: rocha reo. BMC Bioinformatics. 2021 Jan 2;22(1):1. doi: 10.1186/s12859-020-03881-z. BMC Bioinformatics. 2021. PMID: 33388027 Free PMC article.
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. 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 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: rocha reo. bioRxiv [Preprint]. 2022 Jan 5:2022.01.05.475095. doi: 10.1101/2022.01.05.475095. bioRxiv. 2022. Update in: J Chem Inf Model. 2022 Dec 26;62(24):6553-6573. doi: 10.1021/acs.jcim.2c00693 PMID: 35018373 Free PMC article. Updated. Preprint.
16 results