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@ARTICLE{NinHill:902331,
      author       = {Nin-Hill, Alba and Mueller, Nicolas Pierre Friedrich and
                      Molteni, Carla and Rovira, Carme and Alfonso-Prieto,
                      Mercedes},
      title        = {{P}hotopharmacology of {I}on {C}hannels through the {L}ight
                      of the {C}omputational {M}icroscope},
      journal      = {International journal of molecular sciences},
      volume       = {22},
      number       = {21},
      issn         = {1422-0067},
      address      = {Basel},
      publisher    = {Molecular Diversity Preservation International},
      reportid     = {FZJ-2021-04185},
      pages        = {12072 -},
      year         = {2021},
      abstract     = {The optical control and investigation of neuronal activity
                      can be achieved and carried out with photoswitchable
                      ligands. Such compounds are designed in a modular fashion,
                      combining a known ligand of the target protein and a
                      photochromic group, as well as an additional electrophilic
                      group for tethered ligands. Such a design strategy can be
                      optimized by including structural data. In addition to
                      experimental structures, computational methods (such as
                      homology modeling, molecular docking, molecular dynamics and
                      enhanced sampling techniques) can provide structural
                      insights to guide photoswitch design and to understand the
                      observed light-regulated effects. This review discusses the
                      application of such structure-based computational methods to
                      photoswitchable ligands targeting voltage- and ligand-gated
                      ion channels. Structural mapping may help identify residues
                      near the ligand binding pocket amenable for mutagenesis and
                      covalent attachment. Modeling of the target protein in a
                      complex with the photoswitchable ligand can shed light on
                      the different activities of the two photoswitch isomers and
                      the effect of site-directed mutations on photoswitch
                      binding, as well as ion channel subtype selectivity. The
                      examples presented here show how the integration of
                      computational modeling with experimental data can greatly
                      facilitate photoswitchable ligand design and optimization.
                      Recent advances in structural biology, both experimental and
                      computational, are expected to further strengthen this
                      rational photopharmacology approach.},
      cin          = {IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / 5251 - Multilevel Brain Organization and
                      Variability (POF4-525) / 5252 - Brain Dysfunction and
                      Plasticity (POF4-525) / DFG project 291198853 - FOR 2518:
                      Funktionale Dynamik von Ionenkanälen und Transportern -
                      DynIon -},
      pid          = {G:(DE-HGF)POF4-5241 / G:(DE-HGF)POF4-5251 /
                      G:(DE-HGF)POF4-5252 / G:(GEPRIS)291198853},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:34769504},
      UT           = {WOS:000720497000001},
      doi          = {10.3390/ijms222112072},
      url          = {https://juser.fz-juelich.de/record/902331},
}