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@ARTICLE{Xiao:281043,
      author       = {Xiao, Y. and Karttunen, M. and Jalkanen, J. and Mussi, M.
                      C. M. and Liao, Y. and Grohe, B. and Lagugne-Labarthet, F.
                      and Siqueira, W. L.},
      title        = {{H}ydroxyapatite {G}rowth {I}nhibition {E}ffect of
                      {P}ellicle {S}tatherin {P}eptides},
      journal      = {Journal of dental research},
      volume       = {94},
      number       = {8},
      issn         = {1544-0591},
      address      = {Thousand Oaks, Calif.},
      publisher    = {Sage},
      reportid     = {FZJ-2016-00754},
      pages        = {1106 - 1112},
      year         = {2015},
      abstract     = {In our recent studies, we have shown that in
                      vivo–acquired enamel pellicle is a sophisticated
                      biological structure containing a significant portion of
                      naturally occurring salivary peptides. From a functional
                      aspect, the identification of peptides in the acquired
                      enamel pellicle is of interest because many salivary
                      proteins exhibit functional domains that maintain the
                      activities of the native protein. Among the in
                      vivo–acquired enamel pellicle peptides that have been
                      newly identified, 5 peptides are derived from statherin.
                      Here, we assessed the ability of these statherin pellicle
                      peptides to inhibit hydroxyapatite crystal growth. In
                      addition, atomistic molecular dynamics (MD) simulations were
                      performed to better understand the underlying physical
                      mechanisms of hydroxyapatite growth inhibition. A microplate
                      colorimetric assay was used to quantify hydroxyapatite
                      growth. Statherin protein, 5 statherin-derived peptides, and
                      a peptide lacking phosphate at residues 2 and 3 were
                      analyzed. Statherin peptide phosphorylated on residues 2 and
                      3 indicated a significant inhibitory effect when compared
                      with the 5 other peptides (P < 0.05). MD simulations showed
                      a strong affinity and fast adsorption to hydroxyapatite for
                      phosphopeptides, whereas unphosphorylated peptides
                      interacted weakly with the hydroxyapatite. Our data suggest
                      that the presence of a covalently linked phosphate group (at
                      residues 2 and 3) in statherin peptides modulates the effect
                      of hydroxyapatite growth inhibition. This study provides a
                      mechanism to account for the composition and function of
                      acquired enamel pellicle statherin peptides that will
                      contribute as a base for the development of biologically
                      stable and functional synthetic peptides for therapeutic use
                      against dental caries and/or periodontal disease.},
      cin          = {JSC},
      ddc          = {610},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000358182000013},
      pubmed       = {pmid:26116492},
      doi          = {10.1177/0022034515586769},
      url          = {https://juser.fz-juelich.de/record/281043},
}