Pharmacophore and Atom-Based 3D QSAR Studies on the Novel 5-Alpha-Reductase Inhibitors

The study aimed to design novel 5-alpha-reductase (5aR) enzyme inhibitors to treat benign prostatic hyperplasia (BPH) by reducing dihydrotestosterone (DHT) formation. Using a dataset of 29 ligands and Schrodinger molecular modeling software, a pharmacophore model with two H-bond acceptors and three hydrophobic groups (AAHHH.715) was developed. This model resulted in a statistically significant 3D QSAR model with an r² value of 0.9804 and a q² value of 0.8321. The squared correlation coefficients for the training and test sets were 0.96 and 0.87, respectively. The study concluded that the developed model could predict the requirements for effective 5aR enzyme inhibitors.