Bioprospecting of Potential Inhibitors of 5alpha Reductase 2 from Relevant Ethno-Pharmacological Plants via In Silico Techniques

The study utilized in silico techniques to screen 250 natural products from eight ethno-pharmacological plants in Ghana for potential inhibitors of 5alpha reductase 2 (5aR2), relevant for treating conditions like benign prostatic hyperplasia (BPH) and alopecia. Out of 254 compounds, three showed binding energies lower than testosterone and comparable to finasteride. Molecular docking and dynamics simulations identified Leu224 as critical for ligand binding. The selected compounds demonstrated good pharmacodynamics, low toxicity, and potential for treating BPH, alopecia, and other conditions, warranting further experimental validation.