title: Molecular modelling of known non-steroidal inhibitors of 17 alpha-hydroxylase/17,20-lyase using antimycotic compounds.
abstract: A molecular modelling study is described for the binding of non-steroidal anti-mycotic inhibitors of 17 alpha-Hydroxylase/17,20-Lyase (P450(17)alpha) to the enzyme active site. The study suggests that, after an initial binding of the nitrogen ligand with the Fe3+ haem of the P-450 cytochrome, the inhibitors containing hetero atom-substituted phenyl rings probably utilise a common binding site with ring A of the steroidal substrates, whereas for inhibitors devoid of hetero atoms, hydrophobic interactions become important.
authors.affiliation: Department of Pharmacy, Brighton University, UK.
authors.forename: S
authors.initials: S
authors.lastname: Ahmed
mesh_terms: D000446:Aldehyde-Lyases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D001665:Binding Sites; D065607:Cytochrome P-450 Enzyme Inhibitors; D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism; D015195:Drug Design; D008968:Molecular Conformation; D013254:Steroid 17-alpha-Hydroxylase; D013329:Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents; D065607:Cytochrome P-450 Enzyme Inhibitors; D003577:Cytochrome P-450 Enzyme System; D013254:Steroid 17-alpha-Hydroxylase; D000446:Aldehyde-Lyases