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Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation.
El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F, Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana M, Lugato A, Barone M, Gatto B, Macchia ML, Bellanda M, Battistutta R, Salata C, Kondratov I, Iminov R, Khairulin A, Mykhalonok Y, Pochepko A, Chashka-Ratushnyi V, Kos I, Moro S, Montes M, Ren P, Ponder JW, Lagardère L, Piquemal JP, Sabbadin D. El Khoury L, et al. Among authors: kondratov i. Chem Sci. 2022 Feb 10;13(13):3674-3687. doi: 10.1039/d1sc05892d. eCollection 2022 Mar 30. Chem Sci. 2022. PMID: 35432906 Free PMC article.
C-C Coupling through Nitrogen Deletion: Application to Library Synthesis.
Holovach S, Melnykov KP, Poroshyn I, Iminov RT, Dudenko D, Kondratov I, Levin M, Grygorenko OO. Holovach S, et al. Among authors: kondratov i. Chemistry. 2023 Jan 18;29(4):e202203470. doi: 10.1002/chem.202203470. Epub 2022 Dec 21. Chemistry. 2023. PMID: 36445790
C-C Coupling through Nitrogen Deletion: Application to Library Synthesis.
Holovach S, Melnykov KP, Poroshyn I, Iminov RT, Dudenko D, Kondratov I, Levin M, Grygorenko OO. Holovach S, et al. Among authors: kondratov i. Chemistry. 2023 Jan 18;29(4):e202204025. doi: 10.1002/chem.202204025. Epub 2023 Jan 4. Chemistry. 2023. PMID: 36599487
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: kondratov is. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015 Free PMC article.
49 results