Preliminary results of a modelling study of both steroidal and non-steroidal inhibitors of 5α-reductase (5AR) are described in order to elucidate the essential structural requirements needed for the design of novel non-steroidal inhibitors. The study suggests that : (i) there is a requirement for groups to mimic the C(3)=O of the steroid substrate A-ring; (ii) the area of the active site about the C(17)-OH position of the substrate does not appear to possess hydrogen bonding groups and is unrestricted.
Ahmed, S., & Denison, S. (1998). Structure activity relationship study of known inhibitors of the enzyme 5α-reductase (5AR). Bioorganic and Medicinal Chemistry Letters, 8(5), 409–414. https://doi.org/10.1016/S0960-894X(98)00044-4