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Ligand Growing Experiments Suggested 4-amino and 4-ureido pyridazin-3(2 H )-one as Novel Scaffold for FABP4 Inhibition.

Letizia CrocettiGiuseppe FlorestaChiara ZagniDivya MeruguFrancesca MazzacuvaRenan Rodrigues de Oliveira SilvaClaudia VergelliMaria Paola GiovannoniAgostino Cilibrizzi
Published in: Pharmaceuticals (Basel, Switzerland) (2022)
Fatty acid binding protein (FABP4) inhibitors are of synthetic and therapeutic interest and ongoing clinical studies indicate that they may be a promise for the treatment of cancer, as well as other diseases. As part of a broader research effort to develop more effective FABP4 inhibitors, we sought to identify new structures through a two-step computing assisted molecular design based on the established scaffold of a co-crystallized ligand. Novel and potent FABP4 inhibitors have been developed using this approach and herein we report the synthesis, biological evaluation and molecular docking of the 4-amino and 4-ureido pyridazinone-based series.
Keyphrases
  • binding protein
  • molecular docking
  • fatty acid
  • papillary thyroid
  • big data
  • tissue engineering
  • high resolution
  • squamous cell carcinoma
  • machine learning
  • squamous cell
  • young adults
  • anti inflammatory
  • deep learning