title: Looking for selectivity among cytochrome P450s inhibitors.
abstract: Cytochrome P450s 19 and 17 are very important pharmacological targets in two different fields of cancer chemotherapy. We present here a theoretical study aimed at explaining the molecular basis of inhibitor affinity and selectivity for either P450 19 or P450 17. Docking simulations of two compounds pointed out the major physicochemical features associated with inhibitory activity. Our results, in agreement with site-directed mutagenesis experiments, could be of relevant utility when designing new P450 19 and P450 17 inhibitors.
authors.forename: Andrea
authors.initials: A
authors.lastname: Cavalli
authors.forename: Maurizio
authors.initials: M
authors.lastname: Recanatini
mesh_terms: D000595:Amino Acid Sequence; D001141:Aromatase / Q000737:chemistry; D047072:Aromatase Inhibitors; D001665:Binding Sites; D002867:Chromones / Q000737:chemistry; D065607:Cytochrome P-450 Enzyme Inhibitors; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry; D004791:Enzyme Inhibitors / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011487:Protein Conformation; D013254:Steroid 17-alpha-Hydroxylase / Q000037:antagonists & inhibitors / Q000737:chemistry; D014966:Xanthenes / Q000737:chemistry
chemical_list: D047072:Aromatase Inhibitors; D002867:Chromones; D065607:Cytochrome P-450 Enzyme Inhibitors; D004791:Enzyme Inhibitors; D014966:Xanthenes; D003577:Cytochrome P-450 Enzyme System; D001141:Aromatase; D013254:Steroid 17-alpha-Hydroxylase