ASK1 pharmacophore model derived from diverse classes of inhibitors

  • Bioorg Med Chem Lett. 2014 Sep 15;24(18):4418-4423. doi: 10.1016/j.bmcl.2014.08.011.
Sergiy A Starosyla  1 ,  Galyna P Volynets  1 ,  Volodymyr G Bdzhola  1 ,  Andriy G Golub  2 ,  Mykola V Protopopov  1 ,  Sergiy M Yarmoluk  3
Affiliations
  • 1. Institute of Molecular Biology and Genetics, NAS of Ukraine, 150 Zabolotnogo St., 03680 Kyiv, Ukraine.
  • 2. OTAVA Ltd, 400 Applewood Crescent, Unit 100, Vaughan, Ontario L4K0C3, Canada.
  • 3. Institute of Molecular Biology and Genetics, NAS of Ukraine, 150 Zabolotnogo St., 03680 Kyiv, Ukraine. Electronic address: [email protected].
PMID: 25172422 DOI: 10.1016/j.bmcl.2014.08.011
Abstract

The three-dimensional pharmacophore model of Apoptosis signal-regulating kinase 1 (ASK1) inhibitors has been developed with PharmaGist program. The positions of pharmacophore features in the model correspond to conformations of ASK1 highly active inhibitors in which they interact with ATP-binding site of ASK1. The generated pharmacophore model allows accurately predict active and inactive compounds and can be of great use for virtual screening aimed at discovering novel ASK1 inhibitors.

Keywords
ASK1; Apoptosis signal-regulating kinase 1; Inhibitor; Pharmacophore model.
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