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@ARTICLE{Herr:905392,
      author       = {Herr, Kevin and Fleckenstein, Max and Brodrecht, Martin and
                      Höfler, Mark V. and Heise, Henrike and Aussenac, Fabien and
                      Gutmann, Torsten and Reggelin, Michael and Buntkowsky, Gerd},
      title        = {{A} novel strategy for site selective spin-labeling to
                      investigate bioactive entities by {DNP} and {EPR}
                      spectroscopy},
      journal      = {Scientific reports},
      volume       = {11},
      number       = {1},
      issn         = {2045-2322},
      address      = {[London]},
      publisher    = {Macmillan Publishers Limited, part of Springer Nature},
      reportid     = {FZJ-2022-00644},
      pages        = {13714},
      year         = {2021},
      abstract     = {A novel specific spin-labeling strategy for bioactive
                      molecules is presented for eptifibatide (integrilin) an
                      antiplatelet aggregation inhibitor, which derives from the
                      venom of certain rattlesnakes. By specifically labeling the
                      disulfide bridge this molecule becomes accessible for
                      analytical techniques such as Electron Paramagnetic
                      Resonance (EPR) and solid state Dynamic Nuclear Polarization
                      (DNP). The necessary spin-label was synthesized and inserted
                      into the disulfide bridge of eptifibatide via reductive
                      followed by insertion by a double Michael addition under
                      physiological conditions. This procedure is universally
                      applicable for disulfide containing biomolecules and is
                      expected to preserve their tertiary structure with minimal
                      change due to the small size of the label and restoring of
                      the previous disulfide connection. HPLC and MS analysis show
                      the successful introduction of the spin label and EPR
                      spectroscopy confirms its activity. DNP-enhanced solid state
                      NMR experiments show signal enhancement factors of up to 19
                      in 13C CP MAS experiments which corresponds to time saving
                      factors of up to 361. This clearly shows the high potential
                      of our new spin labeling strategy for the introduction of
                      site selective radical spin labels into biomolecules and
                      biosolids without compromising its conformational integrity
                      for structural investigations employing solid-state DNP or
                      advanced EPR techniques.},
      cin          = {IBI-7},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5244 - Information Processing in Neuronal Networks
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5244},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34211027},
      UT           = {WOS:000687302800012},
      doi          = {10.1038/s41598-021-92975-6},
      url          = {https://juser.fz-juelich.de/record/905392},
}