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@ARTICLE{Frank:284421,
      author       = {M. Frank$^*$ and E. Kuhfeldt and J. Cramer and C. Watzl and
                      H. Prescher},
      title        = {{S}ynthesis and {B}inding {M}ode {P}redictions of {N}ovel
                      {S}iglec-7 {L}igands.},
      journal      = {Journal of medicinal chemistry},
      volume       = {66},
      number       = {20},
      issn         = {0095-9065},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {DKFZ-2023-02010},
      pages        = {14315-14334},
      year         = {2023},
      note         = {#EA:W160# / 2023 Oct 26;66(20):14315-14334},
      abstract     = {Siglec-7 regulates immune cell activity and is a promising
                      target for immunomodulation. Here, we report the discovery
                      of novel sialic acid derivatives binding to Siglec-7.
                      Synthesis and affinity measurements are complemented by
                      high-quality models of sialoside-Siglec-7 complexes based on
                      molecular dynamics (MD) simulations on the microsecond time
                      scale. We provide details for the predicted binding modes
                      for the new ligands, e.g., that an extension of the carbon
                      backbone leads to a different molecular interaction pattern
                      with the receptor and the nearby water structure than found
                      for known Siglec-7 ligands. Further on, we uncover some
                      shortcomings of the GLYCAM06 and GAFF2 force fields when
                      used for the simulation of sialoside-based glycomimetics.
                      Our results open new opportunities for the rational design
                      of Siglec-7 inhibitors. In addition, we provide strategies
                      on how to use and visualize MD simulations to describe and
                      investigate sialoside-Siglec complexes in general.},
      cin          = {W160},
      ddc          = {610},
      cid          = {I:(DE-He78)W160-20160331},
      pnm          = {311 - Zellbiologie und Tumorbiologie (POF4-311)},
      pid          = {G:(DE-HGF)POF4-311},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:37793071},
      doi          = {10.1021/acs.jmedchem.3c01349},
      url          = {https://inrepo02.dkfz.de/record/284421},
}