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@ARTICLE{Minozzi:201194,
      author       = {Minozzi, Manuela and Lattanzi, Gianluca and Benz, Roland
                      and Costi, Maria P. and Venturelli, Alberto and Carloni,
                      Paolo},
      title        = {{P}ermeation through the {C}ell {M}embrane of a
                      {B}oron-{B}ased β-{L}actamase {I}nhibitor},
      journal      = {PLoS one},
      volume       = {6},
      number       = {8},
      issn         = {1932-6203},
      address      = {Lawrence, Kan.},
      publisher    = {PLoS},
      reportid     = {FZJ-2015-03499},
      pages        = {e23187 -},
      year         = {2011},
      abstract     = {Bacteria express beta-lactamases to counteract the
                      beneficial action of antibiotics.
                      Benzo[b]-thiophene-2-boronic acid (BZB) derivatives are
                      β-lactamase inhibitors and, as such, promising compounds to
                      be associated with β-lactam antibacterial therapies. The
                      uncharged form of BZB, in particular, is suggested to
                      diffuse through the outer membrane of Gram negative
                      bacteria. In this study, through the combination of
                      electrophysiological experiments across reconstituted
                      PC/n-decane bilayers and metadynamics-based free energy
                      calculations, we investigate the permeation mechanism of
                      boronic compounds. Our experimental data establish that BZB
                      passes through the membrane, while computer simulations
                      provide hints for the existence of an aqueous, water-filled
                      monomolecular channel. These findings provide new
                      perspectives for the design of boronic acid derivatives with
                      high membrane permeability.},
      cin          = {GRS / IAS-5},
      ddc          = {500},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000294121300018},
      doi          = {10.1371/journal.pone.0023187},
      url          = {https://juser.fz-juelich.de/record/201194},
}