Computational Drug Discovery of Potential 5α-Reductase Phytochemical Inhibitors and Hair Growth Promotion Using In Silico Techniques

This study explores the potential of phytochemicals from nettle, saw palmetto, and fenugreek as 5-alpha reductase (5-AR) inhibitors for treating male pattern hair loss. Using computational techniques, the researchers identified 6 molecules—Jamogenin, Neodiosgenin, Chlorogenic acid, Rutin, Riboflavin, and Ursolic acid—that effectively bind to 5-AR. Notably, Jamogenin showed a strong bond with 5-AR and demonstrated increased stability when encapsulated in lipid nanoparticles. The study suggests that these molecules, especially Jamogenin, should be further analyzed experimentally in both unencapsulated and nanocarrier-encapsulated forms to assess their potential in promoting hair follicle growth.