In silico screening of potential lead compounds against 3-oxo-5-alpha-steroid 4-dehydrogenase 2 for treating prostate cancer.

Increased levels of androgen dihydrotestosterone is responsible for the development of prostate cancer in humans. The formation of dihydrotestosterone from testosterone is catalysed by an intracellular enzyme 3-oxo-5-alpha-steroid 4-dehydrogenase 2, which is found to be the most promising target for the treatment of prostate cancer. In this study, the identification of a therapeutic inhibitor of 3-oxo-5-alpha-steroid 4-dehydrogenase 2 using in silico approach has been done to treat prostate cancer. ZINC biogenic compounds (Zbc) database was used for docking and virtual screening against the predicted structure. The MD simulation of the docked complex was done to ensure the ligand interaction with 3-oxo-5-alpha-steroid 4-dehydrogenase 2 for 100 ns. The validation results of the established 3D structure strongly favoured the acceptance reliability of the predicted model. Zbc was screened against 3-oxo-5-alpha-steroid 4-dehydrogenase 2 and ZINC00277963 was selected as the lead with significant docking pose with docking score of -9.961 kcal/mole and having -63.182 kcal/mol binding affinity. The protein-ligand complex system remained stable throughout the MD run and seven stable hydrogen bonds were observed. Our study proposes a lead compound that could be validated by in vitro experimental method(s), suggesting its ability to function as a prospective therapeutic drug against prostate cancer.