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@ARTICLE{David:890393,
      author       = {David, Benoit and Schneider, Pascal and Schäfer, Philipp
                      and Pietruszka, Jörg and Gohlke, Holger},
      title        = {{D}iscovery of new acetylcholinesterase inhibitors for
                      {A}lzheimer’s disease: virtual screening and in vitro
                      characterisation},
      journal      = {Journal of enzyme inhibition and medicinal chemistry},
      volume       = {36},
      number       = {1},
      issn         = {1475-6374},
      address      = {Abingdon},
      publisher    = {Taylor $\&$ Francis Group},
      reportid     = {FZJ-2021-00926},
      pages        = {491 - 496},
      year         = {2021},
      abstract     = {For more than two decades, the development of potent
                      acetylcholinesterase (AChE) inhibitors has been an ongoing
                      task to treat dementia associated with Alzheimer’s disease
                      and improve the pharmacokinetic properties of existing
                      drugs. In the present study, we used three docking-based
                      virtual screening approaches to screen both ZINC15 and
                      MolPort databases for synthetic analogs of physostigmine and
                      donepezil, two highly potent AChE inhibitors. We
                      characterised the in vitro inhibitory concentration of 11
                      compounds, ranging from 14 to 985 μM. The most potent of
                      these compounds, S-I 26, showed a fivefold improved
                      inhibitory concentration in comparison to rivastigmine.
                      Moderate inhibitors carrying novel scaffolds were identified
                      and could be improved for the development of new classes of
                      AChE inhibitors.},
      cin          = {NIC / JSC / IBI-7 / IBG-1 / IBOC},
      ddc          = {570},
      cid          = {I:(DE-Juel1)NIC-20090406 / I:(DE-Juel1)JSC-20090406 /
                      I:(DE-Juel1)IBI-7-20200312 / I:(DE-Juel1)IBG-1-20101118 /
                      I:(DE-Juel1)IBOC-20090406},
      pnm          = {511 - Enabling Computational- $\&$ Data-Intensive Science
                      and Engineering (POF4-511) / Forschergruppe Gohlke
                      $(hkf7_20200501)$ / 2171 - Biological and environmental
                      resources for sustainable use (POF4-217)},
      pid          = {G:(DE-HGF)POF4-511 / $G:(DE-Juel1)hkf7_20200501$ /
                      G:(DE-HGF)POF4-2171},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33478277},
      UT           = {WOS:000609548000001},
      doi          = {10.1080/14756366.2021.1876685},
      url          = {https://juser.fz-juelich.de/record/890393},
}