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

    February 2024
    Comfort Azansuma Bandoma, Prince Yeboah, Kenneth Gyan, Shuraif Abdul Rafiu, Juliana Achiaa Adusei, Gideon Djan
    TLDR Potential new drugs for treating PCOS were identified.
    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.
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