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@ARTICLE{Liolios:179660,
      author       = {C. Liolios$^*$ and C. Patsis$^*$ and G. Lambrinidis and E.
                      Tzortzini and M. Roscher$^*$ and U. Bauder-Wüst$^*$ and A.
                      Kolocouris and K. Kopka},
      title        = {{I}nvestigation of {T}umor {C}ells and {R}eceptor-{L}igand
                      {S}imulation {M}odels for the {D}evelopment of {PET}
                      {I}maging {P}robes {T}argeting {PSMA} and {GRPR} and a
                      {P}ossible {C}rosstalk between the {T}wo {R}eceptors.},
      journal      = {Molecular pharmaceutics},
      volume       = {19},
      number       = {7},
      issn         = {1543-8384},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {DKFZ-2022-00832},
      pages        = {2231-2247},
      year         = {2022},
      note         = {#EA:E030# / 2022 Jul 4;19(7):2231-2247 / German Cancer
                      Research Centre (DKFZ), Im Neuenheimer Feld 280, 69120
                      Heidelberg, Germany.},
      abstract     = {Prostate-specific membrane antigen (PSMA) and
                      gastrin-releasing peptide receptor (GRPR) have both been
                      used in nuclear medicine as targets for molecular imaging
                      and therapy of prostate (PCa) and breast cancer (BCa). Three
                      bioconjugate probes, the PSMA specific: [68Ga]Ga-1,
                      ((HBED-CC)-Ahx-Lys-NH-CO-NH Glu or PSMA-11), the GRPR
                      specific: [68Ga]Ga-2, ((HBED-CC)-4-amino-1-carboxymethyl
                      piperidine-[D-Phe6, Sta13]BN(6-14), a bombesin (BN)
                      analogue), and 3 (the BN analogue: 4-amino-1-carboxymethyl
                      piperidine-[(R)-Phe6, Sta13]BN(6-14) connected with the
                      fluorescent dye, BDP-FL), were synthesized and tested in
                      vitro with PCa and BCa cell lines, more specifically, with
                      PCa cells, PC-3 and LNCaP, with BCa cells, T47D, MDA-MB-231,
                      and with the in-house created PSMA-overexpressing
                      PC-3(PSMA), T47D(PSMA), and MDA-MB-231(PSMA). In addition,
                      biomolecular simulations were conducted on the association
                      of 1 and 2 with PSMA and GRPR. The PSMA overexpression
                      resulted in an increase of cell-bound radioligand [68Ga]Ga-1
                      (PSMA) for PCa and BCa cells and also of [68Ga]Ga-2 (GRPR),
                      especially in those cell lines already expressing GRPR. The
                      results were confirmed by fluorescence-activated cell
                      sorting with a PE-labeled PSMA-specific antibody and the
                      fluorescence tracer 3. The docking calculations and
                      molecular dynamics simulations showed how 1 enters the PSMA
                      funnel region and how pharmacophore Glu-urea-Lys interacts
                      with the arginine patch, the S1', and S1 subpockets by
                      forming hydrogen and van der Waals bonds. The chelating
                      moiety of 1, that is, HBED-CC, forms additional stabilizing
                      hydrogen bonding and van der Waals interactions in the
                      arene-binding site. Ligand 2 is diving into the GRPR
                      transmembrane (TM) helical cavity, thereby forming hydrogen
                      bonds through its amidated end, water-mediated hydrogen
                      bonds, and π-π interactions. Our results provide valuable
                      information regarding the molecular mechanisms involved in
                      the interactions of 1 and 2 with PSMA and GRPR, which might
                      be useful for the diagnostic imaging and therapy of PCa and
                      BCa.},
      keywords     = {GRPR (Other) / LNCaP (Other) / MD simulations (Other) /
                      MD-MB231 (Other) / PC-3 (Other) / PET imaging (Other) / PSMA
                      (Other) / T47D (Other) / breast cancer (Other) / prostate
                      cancer (Other)},
      cin          = {E030 / F190},
      ddc          = {610},
      cid          = {I:(DE-He78)E030-20160331 / I:(DE-He78)F190-20160331},
      pnm          = {315 - Bildgebung und Radioonkologie (POF4-315)},
      pid          = {G:(DE-HGF)POF4-315},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:35467350},
      doi          = {10.1021/acs.molpharmaceut.2c00070},
      url          = {https://inrepo02.dkfz.de/record/179660},
}