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@ARTICLE{Erlitz:277979,
      author       = {Erlitz, Katharina Sophie and Prinz, Ann-Kathrin and Wagner,
                      Stefan and Massa, Joana and Dunker, Calvin and Höhl, Meike
                      and Griep, Angelika and McManus, Róisín M and Schelhaas,
                      Sonja and Koch, Oliver and Junker, Anna},
      title        = {{N}aphtho[1,2-b][1,4]diazepinedione-{B}ased {P}2{X}4
                      {R}eceptor {A}ntagonists from {S}tructure-{A}ctivity
                      {R}elationship {S}tudies toward {PET} {T}racer
                      {D}evelopment.},
      journal      = {Journal of medicinal chemistry},
      volume       = {68},
      number       = {7},
      issn         = {0095-9065},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {DZNE-2025-00511},
      pages        = {6965 - 7002},
      year         = {2025},
      abstract     = {The P2X4 receptor is implicated in various pathological
                      conditions, including neuropathic pain and cancer. This
                      study reports the development of
                      1,4-naphthodiazepinedione-based P2X4 receptor antagonists
                      aimed at both therapeutic applications and potential use as
                      PET tracers for imaging P2X4 receptor expression in cancer.
                      Structure-activity relationship studies aided by docking
                      studies and molecular dynamics simulations led to a series
                      of compounds with potent P2X4 receptor antagonism, promising
                      in vitro inhibition of interleukin-1β release in THP-1
                      cells and suitability for radiolabeling with fluorine-18.
                      The most potent compounds were further evaluated for their
                      physicochemical properties, metabolic stability, and in vivo
                      biodistribution using PET imaging in mice. While these
                      antagonists exhibited strong receptor binding and serum
                      stability, rapid in vivo metabolism limited their potential
                      as PET tracers, highlighting the need for further structural
                      optimization. This study advances the understanding of P2X4
                      receptor antagonism and underscores the challenges in
                      developing effective PET tracers for this target.},
      keywords     = {Structure-Activity Relationship / Positron-Emission
                      Tomography: methods / Humans / Animals / Purinergic P2X
                      Receptor Antagonists: chemistry / Purinergic P2X Receptor
                      Antagonists: pharmacology / Purinergic P2X Receptor
                      Antagonists: metabolism / Purinergic P2X Receptor
                      Antagonists: pharmacokinetics / Purinergic P2X Receptor
                      Antagonists: chemical synthesis / Mice / Receptors,
                      Purinergic P2X4: metabolism / Tissue Distribution / Fluorine
                      Radioisotopes / Molecular Docking Simulation / Male /
                      Purinergic P2X Receptor Antagonists (NLM Chemicals) /
                      Receptors, Purinergic P2X4 (NLM Chemicals) / Fluorine
                      Radioisotopes (NLM Chemicals)},
      cin          = {AG Latz / AG McManus},
      ddc          = {610},
      cid          = {I:(DE-2719)1013024 / I:(DE-2719)1013042},
      pnm          = {351 - Brain Function (POF4-351) / 352 - Disease Mechanisms
                      (POF4-352)},
      pid          = {G:(DE-HGF)POF4-351 / G:(DE-HGF)POF4-352},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:39805099},
      doi          = {10.1021/acs.jmedchem.4c02171},
      url          = {https://pub.dzne.de/record/277979},
}