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X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Günther S, Reinke PYA, Fernández-García Y, Lieske J, Lane TJ, Ginn HM, Koua FHM, Ehrt C, Ewert W, Oberthuer D, Yefanov O, Meier S, Lorenzen K, Krichel B, Kopicki JD, Gelisio L, Brehm W, Dunkel I, Seychell B, Gieseler H, Norton-Baker B, Escudero-Pérez B, Domaracky M, Saouane S, Tolstikova A, White TA, Hänle A, Groessler M, Fleckenstein H, Trost F, Galchenkova M, Gevorkov Y, Li C, Awel S, Peck A, Barthelmess M, Schlünzen F, Lourdu Xavier P, Werner N, Andaleeb H, Ullah N, Falke S, Srinivasan V, França BA, Schwinzer M, Brognaro H, Rogers C, Melo D, Zaitseva-Doyle JJ, Knoska J, Peña-Murillo GE, Mashhour AR, Hennicke V, Fischer P, Hakanpää J, Meyer J, Gribbon P, Ellinger B, Kuzikov M, Wolf M, Beccari AR, Bourenkov G, von Stetten D, Pompidor G, Bento I, Panneerselvam S, Karpics I, Schneider TR, Garcia-Alai MM, Niebling S, Günther C, Schmidt C, Schubert R, Han H, Boger J, Monteiro DCF, Zhang L, Sun X, Pletzer-Zelgert J, Wollenhaupt J, Feiler CG, Weiss MS, Schulz EC, Mehrabi P, Karničar K, Usenik A, Loboda J, Tidow H, Chari A, Hilgenfeld R, Uetrecht C, Cox R, Zaliani A, Beck T, Rarey M, Günther S, Turk D, Hinrichs W, Chapman HN, Pearson AR, Betzel C, Meents A. Günther S, et al. Among authors: beccari ar. Science. 2021 May 7;372(6542):642-646. doi: 10.1126/science.abf7945. Epub 2021 Apr 2. Science. 2021. PMID: 33811162 Free PMC article.
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
Grottesi A, Bešker N, Emerson A, Manelfi C, Beccari AR, Frigerio F, Lindahl E, Cerchia C, Talarico C. Grottesi A, et al. Among authors: beccari ar. Int J Mol Sci. 2020 Jul 28;21(15):5346. doi: 10.3390/ijms21155346. Int J Mol Sci. 2020. PMID: 32731361 Free PMC article.
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics.
Gossen J, Albani S, Hanke A, Joseph BP, Bergh C, Kuzikov M, Costanzi E, Manelfi C, Storici P, Gribbon P, Beccari AR, Talarico C, Spyrakis F, Lindahl E, Zaliani A, Carloni P, Wade RC, Musiani F, Kokh DB, Rossetti G. Gossen J, et al. Among authors: beccari ar. ACS Pharmacol Transl Sci. 2021 Mar 16;4(3):1079-1095. doi: 10.1021/acsptsci.0c00215. eCollection 2021 Jun 11. ACS Pharmacol Transl Sci. 2021. PMID: 34136757 Free PMC article.
Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Kuzikov M, Costanzi E, Reinshagen J, Esposito F, Vangeel L, Wolf M, Ellinger B, Claussen C, Geisslinger G, Corona A, Iaconis D, Talarico C, Manelfi C, Cannalire R, Rossetti G, Gossen J, Albani S, Musiani F, Herzog K, Ye Y, Giabbai B, Demitri N, Jochmans D, Jonghe S, Rymenants J, Summa V, Tramontano E, Beccari AR, Leyssen P, Storici P, Neyts J, Gribbon P, Zaliani A. Kuzikov M, et al. Among authors: beccari ar. ACS Pharmacol Transl Sci. 2021 Mar 11;4(3):1096-1110. doi: 10.1021/acsptsci.0c00216. eCollection 2021 Jun 11. ACS Pharmacol Transl Sci. 2021. PMID: 35287429 Free PMC article.
Natural Compounds Inhibit SARS-CoV-2 nsp13 Unwinding and ATPase Enzyme Activities.
Corona A, Wycisk K, Talarico C, Manelfi C, Milia J, Cannalire R, Esposito F, Gribbon P, Zaliani A, Iaconis D, Beccari AR, Summa V, Nowotny M, Tramontano E. Corona A, et al. Among authors: beccari ar. ACS Pharmacol Transl Sci. 2022 Apr 1;5(4):226-239. doi: 10.1021/acsptsci.1c00253. eCollection 2022 Apr 8. ACS Pharmacol Transl Sci. 2022. PMID: 35434533 Free PMC article.
Cytopathic SARS-CoV-2 screening on VERO-E6 cells in a large-scale repurposing effort.
Zaliani A, Vangeel L, Reinshagen J, Iaconis D, Kuzikov M, Keminer O, Wolf M, Ellinger B, Esposito F, Corona A, Tramontano E, Manelfi C, Herzog K, Jochmans D, De Jonghe S, Chiu W, Francken T, Schepers J, Collard C, Abbasi K, Claussen C, Summa V, Beccari AR, Neyts J, Gribbon P, Leyssen P. Zaliani A, et al. Among authors: beccari ar. Sci Data. 2022 Jul 13;9(1):405. doi: 10.1038/s41597-022-01532-x. Sci Data. 2022. PMID: 35831315 Free PMC article.
DHFR Inhibitors Display a Pleiotropic Anti-Viral Activity against SARS-CoV-2: Insights into the Mechanisms of Action.
Iaconis D, Caccuri F, Manelfi C, Talarico C, Bugatti A, Filippini F, Zani A, Novelli R, Kuzikov M, Ellinger B, Gribbon P, Riecken K, Esposito F, Corona A, Tramontano E, Beccari AR, Caruso A, Allegretti M. Iaconis D, et al. Among authors: beccari ar. Viruses. 2023 May 9;15(5):1128. doi: 10.3390/v15051128. Viruses. 2023. PMID: 37243214 Free PMC article.
Drug repurposing screen to identify inhibitors of the RNA polymerase (nsp12) and helicase (nsp13) from SARS-CoV-2 replication and transcription complex.
Kuzikov M, Reinshagen J, Wycisk K, Corona A, Esposito F, Malune P, Manelfi C, Iaconis D, Beccari A, Tramontano E, Nowotny M, Windshügel B, Gribbon P, Zaliani A. Kuzikov M, et al. Virus Res. 2024 May;343:199356. doi: 10.1016/j.virusres.2024.199356. Epub 2024 Mar 16. Virus Res. 2024. PMID: 38490582 Free PMC article.
55 results