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Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Fink EA, Bardine C, Gahbauer S, Singh I, Detomasi TC, White K, Gu S, Wan X, Chen J, Ary B, Glenn I, O'Connell J, O'Donnell H, Fajtová P, Lyu J, Vigneron S, Young NJ, Kondratov IS, Alisoltani A, Simons LM, Lorenzo-Redondo R, Ozer EA, Hultquist JF, O'Donoghue AJ, Moroz YS, Taunton J, Renslo AR, Irwin JJ, García-Sastre A, Shoichet BK, Craik CS. Fink EA, et al. Among authors: bardine c. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015
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: bardine c. 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 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: bardine c. 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.
Colloidal Aggregators in Biochemical SARS-CoV-2 Repurposing Screens.
O'Donnell HR, Tummino TA, Bardine C, Craik CS, Shoichet BK. O'Donnell HR, et al. Among authors: bardine c. J Med Chem. 2021 Dec 9;64(23):17530-17539. doi: 10.1021/acs.jmedchem.1c01547. Epub 2021 Nov 23. J Med Chem. 2021. PMID: 34812616 Free PMC article.
In Vivo Measurement of Granzyme Proteolysis from Activated Immune Cells with PET.
Zhao N, Bardine C, Lourenço AL, Wang YH, Huang Y, Cleary SJ, Wilson DM, Oh DY, Fong L, Looney MR, Evans MJ, Craik CS. Zhao N, et al. Among authors: bardine c. ACS Cent Sci. 2021 Oct 27;7(10):1638-1649. doi: 10.1021/acscentsci.1c00529. Epub 2021 Sep 2. ACS Cent Sci. 2021. PMID: 34729407 Free PMC article.
Colloidal aggregators in biochemical SARS-CoV-2 repurposing screens.
Oâ Donnell HR, Tummino TA, Bardine C, Craik CS, Shoichet BK. Oâ Donnell HR, et al. Among authors: bardine c. bioRxiv [Preprint]. 2021 Aug 31:2021.08.31.458413. doi: 10.1101/2021.08.31.458413. bioRxiv. 2021. PMID: 34494023 Free PMC article. Updated. Preprint.