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Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko DS, Moroz YS, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Among authors: moroz ys. Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120. Epub 2023 Jan 4. Proc Natl Acad Sci U S A. 2023. PMID: 36598939 Free PMC article.
Discovery, Synthesis, and In Vitro Characterization of 2,3 Derivatives of 4,5,6,7-Tetrahydro-Benzothiophene as Potent Modulators of Retinoic Acid Receptor-Related Orphan Receptor γt.
Fouda A, Negi S, Zaremba O, Gaidar RS, Moroz YS, Rusanov E, Paraskevas S, Tchervenkov J. Fouda A, et al. Among authors: moroz ys. J Med Chem. 2023 Jun 8;66(11):7355-7373. doi: 10.1021/acs.jmedchem.3c00021. Epub 2023 May 12. J Med Chem. 2023. PMID: 37172324 Free PMC article.
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: moroz ys. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015
Large library docking for cannabinoid-1 receptor agonists with reduced side effects.
Tummino TA, Iliopoulos-Tsoutsouvas C, Braz JM, O'Brien ES, Stein RM, Craik V, Tran NK, Ganapathy S, Liu F, Shiimura Y, Tong F, Ho TC, Radchenko DS, Moroz YS, Rosado SR, Bhardwaj K, Benitez J, Liu Y, Kandasamy H, Normand C, Semache M, Sabbagh L, Glenn I, Irwin JJ, Kumar KK, Makriyannis A, Basbaum AI, Shoichet BK. Tummino TA, et al. Among authors: moroz ys. bioRxiv [Preprint]. 2024 Feb 28:2023.02.27.530254. doi: 10.1101/2023.02.27.530254. bioRxiv. 2024. PMID: 38328157 Free PMC article. Preprint.
Structure-based discovery of CFTR potentiators and inhibitors.
Liu F, Kaplan AL, Levring J, Einsiedel J, Tiedt S, Distler K, Omattage NS, Kondratov IS, Moroz YS, Pietz HL, Irwin JJ, Gmeiner P, Shoichet BK, Chen J. Liu F, et al. Among authors: moroz ys. bioRxiv [Preprint]. 2024 Mar 11:2023.09.09.557002. doi: 10.1101/2023.09.09.557002. bioRxiv. 2024. PMID: 37745391 Free PMC article. Preprint.
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.
Singh I, Li F, Fink EA, Chau I, Li A, Rodriguez-Hernández A, Glenn I, Zapatero-Belinchón FJ, Rodriguez ML, Devkota K, Deng Z, White K, Wan X, Tolmachova NA, Moroz YS, Kaniskan HÜ, Ott M, García-Sastre A, Jin J, Fujimori DG, Irwin JJ, Vedadi M, Shoichet BK. Singh I, et al. Among authors: moroz ys. J Med Chem. 2023 Jun 22;66(12):7785-7803. doi: 10.1021/acs.jmedchem.2c02120. Epub 2023 Jun 9. J Med Chem. 2023. PMID: 37294077
Expanding Synthesizable Space of Disubstituted 1,2,4-Oxadiazoles.
Tolmachev A, Bogolubsky AV, Pipko SE, Grishchenko AV, Ushakov DV, Zhemera AV, Viniychuk OO, Konovets AI, Zaporozhets OA, Mykhailiuk PK, Moroz YS. Tolmachev A, et al. Among authors: moroz ys. ACS Comb Sci. 2016 Oct 10;18(10):616-624. doi: 10.1021/acscombsci.6b00103. Epub 2016 Sep 7. ACS Comb Sci. 2016. PMID: 27548754
87 results