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Synthesis and Molecular Modelling Studies of New 1,3-Diaryl-5-Oxo-Proline Derivatives as Endothelin Receptor Ligands.

Sebastiano IntagliataMohamed A HelalLuisa MateriaValeria PittalaLoredana SalernoAgostino MarrazzoAlfredo CagnottoMario SalmonaMaria N ModicaGiuseppe Romeo
Published in: Molecules (Basel, Switzerland) (2020)
The synthesis of seventeen new 1,3-diaryl-5-oxo-proline derivatives as endothelin receptor (ETR) ligands is described. The structural configuration of the new molecules was determined by analyzing selected signals in proton NMR spectra. In vitro binding assays of the human ETA and ETB receptors allowed us to identify compound 31h as a selective ETAR ligand. The molecular docking of the selected compounds and the ETA antagonist atrasentan in the ETAR homology model provided insight into the structural elements required for the affinity and the selectivity of the ETAR subtype.
Keyphrases
  • molecular docking
  • endothelial cells
  • molecular dynamics simulations
  • magnetic resonance
  • binding protein
  • high resolution
  • high throughput
  • pluripotent stem cells
  • single molecule
  • transcription factor
  • single cell