Modeling study of some inhibitors of 17,20-lyase, a component of the enzyme 17[alpha]-hydroxylase/17,20-lyase: a novel approach

A novel molecular modeling study, involving inhibitors bound to a "substrate-heme complex," is described for the binding of steroidal and non-steroidal inhibitors of the 17,20-Lyase component of the enzyme complex 17 alpha-hydroxylase/17,20-lyase to gain further insight into the active site of this enzyme. This novel approach has resulted in the construction of a simple working model using which a number of compounds and their inhibitory activity have been rationalised.