Pharmacophore identification of Raf-1 kinase inhibitors

Bioorg Med Chem Lett. 2008 Apr 1;18(7):2346-50. doi: 10.1016/j.bmcl.2008.02.068. Epub 2008 Mar 4.

Abstract

A three-dimensional pharmacophore model was developed based on 25 currently available Raf-1 kinase inhibitors. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, and two hydrophobic groups), has a correlation coefficient of 0.972. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.

MeSH terms

  • Binding Sites
  • Biological Transport
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology*
  • Hydrogen Bonding
  • Hydrophobic and Hydrophilic Interactions
  • Models, Biological
  • Models, Chemical
  • Proto-Oncogene Proteins c-raf / antagonists & inhibitors*
  • Proto-Oncogene Proteins c-raf / metabolism
  • Structure-Activity Relationship

Substances

  • Enzyme Inhibitors
  • Proto-Oncogene Proteins c-raf

Associated data

  • PDB/1UWH
  • PDB/1UWJ