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

The study identifies new nonsteroidal inhibitors for 5 alpha-reductase 2 (5αR-2) to treat benign prostate hyperplasia (BPH), aiming to improve upon current treatments like finasteride and dutasteride. Using computational methods, researchers discovered 10 novel compounds with promising binding energies and drug-like properties, highlighting compounds A5, A9, and A10 as particularly promising. These compounds demonstrated strong binding interactions with critical amino acids, potential for oral activity, and good pharmacokinetic profiles. Some compounds also showed anti-inflammatory and anticancer properties, with A7 associated with alopecia treatment. The study suggests these compounds as viable candidates for further investigation, offering potential alternatives to existing BPH treatments.