3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

@article{Lozano20003DQSARMO,
  title={3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands},
  author={Juan Jos{\'e} Lozano and Manuel Pastor and Gabriele Cruciani and Katrin Gaedt and Nuria B. Centeno and Federico Gago and Ferran Sanz},
  journal={Journal of computer-aided molecular design},
  year={2000},
  volume={14 4},
  pages={341-53}
}
Many heterocyclic amines (HCA) present in cooked food exert a genotoxic activity when they are metabolised (N-oxidated) by the human cytochrome P450 1A2 (CYP1A2h). In order to rationalize the observed differences in activity of this enzyme on a series of 12 HCA, 3D-QSAR methods were applied on the basis of models of HCA-CYP1A2h complexes. The CYP1A2h enzyme model has been previously reported and was built by homology modeling based on cytochrome P450 BM3. The complexes were automatically… CONTINUE READING