Docking and Molecular Dynamics Identify Leads Against 5 Alpha Reductase 2 for Benign Prostate Hyperplasia Treatment

The study focuses on identifying new chemotherapeutic alternatives for treating benign prostate hyperplasia (BPH) by targeting the enzyme 5 alpha-reductase 2 (5αR-2), which is involved in the conversion of testosterone to dihydrotestosterone (DHT). Current drugs, dutasteride and finasteride, have undesirable side effects, prompting the search for new compounds. Using molecular docking and dynamics simulations, ten novel compounds were identified with binding energies comparable to existing drugs. Key amino acid residues for binding were identified, and the new compounds showed potential as drug-like and orally active. Compounds A5, A9, and A10 were predicted to treat prostate disorders, while A8 and A9 were associated with BPH treatment. Additionally, structural similarity searches suggested that drugs like faropenem and yohimbine could be useful for BPH treatment, indicating the promise of these new ligands as potential treatments.