Molecular modelling of inhibitors of aromatase — a novel approach

A novel molecular modelling study, involving inhibitor(s) bound to the iron of a substrate-heme complex, is described for non-steroidal inhibitors of Aromatase (AR). Study of aminoglutethimide (AG) suggests that it may mimic the steroid C(17) and not the C(3) carbonyl group. Possible reasons for difference in activity of enantiomers of AG, 3-(4′-pyridyl)-3-ethyl piperidine-2,6-dione and 10-thiiranylestr-4-ene-3,17-dione are also suggested.