Generation of Comparative Pharmacophoric Model for Steroidal 5α-Reductase I and II Inhibitors: A 3D-QSAR Study on 6-Azasteroids

The study successfully generated a 3D-QSAR comparative pharmacophoric model for both isoforms of steroidal 5α-reductase using 39 6-azasteroids. The model identified key structural features, including the importance of exchanging electropositive with electronegative substituents at specific positions (R1 and R2) and incorporating electropositive bulky substituents with non-bulky branching having electronegative functionality at R3. These findings provided a structural framework for designing new potent and selective inhibitors for both isoforms, aiding in the treatment of conditions like baldness and benign prostatic hyperplasia.