Identification of Potential Cytochrome P450c 17 Alpha Inhibitors for the Treatment of PCOS via Scaffold Hopping and Fragment-Based De-Novo Drug Design

The study identifies potential inhibitors of Cytochrome P450c 17 alpha (CYP17A1) for treating polycystic ovary syndrome (PCOS) using scaffold hopping and fragment-based de novo drug design. Researchers screened 300 scaffold-hopped compounds and 326 de novo designed ligands, resulting in 10 hits and 7 promising ligands, respectively. These inhibitors demonstrated superior binding, drug-like properties, and acceptable safety profiles, indicating their potential as PCOS treatments. The study emphasizes the need for further experimental validation of these novel CYP17A1 inhibitor scaffolds.