In silico screening of effective inhibitor of 5α-reductase type 1 for androgenic alopecia treatment.

Androgenic alopecia is caused due to genetic disorders associated with the excess level of androgens. The progressive miniaturization of the hair follicles leads the terminal hair to vellus transformation. Dihydrotestosterone, an endogenous sex-linked hormone responsible for the growth of facial hair in males is derived from testosterone circulating in the blood by the action of 5α-reductase isoenzymes. The 5α-reductase1 is found in secretory regions of skin encompassing sebaceous glands and hair follicles. In silico screening of phytochemical inhibitors of 5α-reductase1 identified potential candidates for androgenic alopecia treatment. Further, the molecular docking simulation-based virtual screening of 110 phytochemicals was performed against human 5α-reductase1 to identify the potential lead molecules. The ADMET studies for the lead compounds were undertaken and the results showed that β-sitosterol, brassicasterol, and campesterol could be potential inhibitors of 5α-reductase1. Molecular dynamics simulations of protein-lead molecule complex revealed that, β-sitosterol and brassicasterol complex showed better stability with RMSD similar to raw protein. These compounds could be used as lead molecules in drug development for androgenic alopecia.