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@ARTICLE{Kuzikov:904555,
      author       = {Kuzikov, Maria and Costanzi, Elisa and Reinshagen, Jeanette
                      and Esposito, Francesca and Vangeel, Laura and Wolf, Markus
                      and Ellinger, Bernhard and Claussen, Carsten and
                      Geisslinger, Gerd and Corona, Angela and Iaconis, Daniela
                      and Talarico, Carmine and Manelfi, Candida and Cannalire,
                      Rolando and Rossetti, Giulia and Gossen, Jonas and Albani,
                      Simone and Musiani, Francesco and Herzog, Katja and Ye, Yang
                      and Giabbai, Barbara and Demitri, Nicola and Jochmans, Dirk
                      and Jonghe, Steven De and Rymenants, Jasper and Summa,
                      Vincenzo and Tramontano, Enzo and Beccari, Andrea R. and
                      Leyssen, Pieter and Storici, Paola and Neyts, Johan and
                      Gribbon, Philip and Zaliani, Andrea},
      title        = {{I}dentification of {I}nhibitors of {SARS}-{C}o{V}-2
                      3{CL}-{P}ro {E}nzymatic {A}ctivity {U}sing a {S}mall
                      {M}olecule in {V}itro {R}epurposing {S}creen},
      journal      = {ACS pharmacology $\&$ translational science},
      volume       = {4},
      number       = {3},
      issn         = {2575-9108},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2021-06125},
      pages        = {1096 - 1110},
      year         = {2021},
      abstract     = {Compound repurposing is an important strategy for the
                      identification of effective treatment options against
                      SARS-CoV-2 infection and COVID-19 disease. In this regard,
                      SARS-CoV-2 main protease (3CL-Pro), also termed M-Pro, is an
                      attractive drug target as it plays a central role in viral
                      replication by processing the viral polyproteins pp1a and
                      pp1ab at multiple distinct cleavage sites. We here report
                      the results of a repurposing program involving 8.7 K
                      compounds containing marketed drugs, clinical and
                      preclinical candidates, and small molecules regarded as safe
                      in humans. We confirmed previously reported inhibitors of
                      3CL-Pro and have identified 62 additional compounds with
                      IC50 values below 1 μM and profiled their selectivity
                      toward chymotrypsin and 3CL-Pro from the Middle East
                      respiratory syndrome virus. A subset of eight inhibitors
                      showed anticytopathic effect in a Vero-E6 cell line, and the
                      compounds thioguanosine and MG-132 were analyzed for their
                      predicted binding characteristics to SARS-CoV-2 3CL-Pro. The
                      X-ray crystal structure of the complex of myricetin and
                      SARS-Cov-2 3CL-Pro was solved at a resolution of 1.77 Å,
                      showing that myricetin is covalently bound to the catalytic
                      Cys145 and therefore inhibiting its enzymatic activity.},
      cin          = {IAS-5 / INM-9 / JSC},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121 /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / 5111 - Domain-Specific Simulation $\&$ Data
                      Life Cycle Labs (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5241 / G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000662229400007},
      doi          = {10.1021/acsptsci.0c00216},
      url          = {https://juser.fz-juelich.de/record/904555},
}