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@ARTICLE{Olubiyi:877948,
      author       = {Olubiyi, Olujide and Olagunju, Maryam and Keutmann, Monika
                      and Loschwitz, Jennifer and Strodel, Birgit},
      title        = {{H}igh {T}hroughput {V}irtual {S}creening to {D}iscover
                      {I}nhibitors of the {M}ain {P}rotease of the {C}oronavirus
                      {SARS}-{C}o{V}-2},
      journal      = {Molecules},
      volume       = {25},
      number       = {14},
      issn         = {1420-3049},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2020-02527},
      pages        = {3193 -},
      year         = {2020},
      abstract     = {We use state-of-the-art computer-aided drug design (CADD)
                      techniques to identify prospective inhibitors of the main
                      protease enzyme, 3CLpro of the severe acute respiratory
                      syndrome coronavirus 2 (SARS-CoV-2) causing COVID-19. From
                      our screening of over one million compounds including
                      approved drugs, investigational drugs, natural products, and
                      organic compounds, and a rescreening protocol incorporating
                      enzyme dynamics via ensemble docking, we have been able to
                      identify a range of prospective 3CLpro inhibitors.
                      Importantly, some of the identified compounds had previously
                      been reported to exhibit inhibitory activities against the
                      3CLpro enzyme of the closely related SARS-CoV virus. The
                      top-ranking compounds are characterized by the presence of
                      multiple bi- and monocyclic rings, many of them being
                      heterocycles and aromatic, which are flexibly linked
                      allowing the ligands to adapt to the geometry of the 3CLpro
                      substrate site and involve a high amount of functional
                      groups enabling hydrogen bond formation with surrounding
                      amino acid residues, including the catalytic dyad residues
                      H41 and C145. Among the top binding compounds we identified
                      several tyrosine kinase inhibitors, which include a
                      bioflavonoid, the group of natural products that binds best
                      to 3CLpro. Another class of compounds that decently binds to
                      the SARS-CoV-2 main protease are steroid hormones, which
                      thus may be endogenous inhibitors and might provide an
                      explanation for the age-dependent severity of COVID-19. Many
                      of the compounds identified by our work show a considerably
                      stronger binding than found for reference compounds with in
                      vitro demonstrated 3CLpro inhibition and anticoronavirus
                      activity. The compounds determined in this work thus
                      represent a good starting point for the design of inhibitors
                      of SARS-CoV-2 replication.},
      cin          = {IBI-7},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32668701},
      UT           = {WOS:000557286200001},
      doi          = {10.3390/molecules25143193},
      url          = {https://juser.fz-juelich.de/record/877948},
}