Virtual Insights into Natural Compounds as Potential 5α-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study

The study investigated the potential of natural compounds as inhibitors of 5α-reductase type II (5αR2), an enzyme linked to androgenic alopecia (AGA), a common form of hair loss. The researchers screened 241 flavonoid compounds and identified two potent compounds, eriocitrin and silymarin, that interacted strongly with 5αR2. These compounds had binding energies of -12.1 and -11.7 kcal/mol, respectively, which were more significant than the control, finasteride (-11.2 kcal/mol). Molecular dynamic simulations confirmed the stability of these interactions. The study concludes that eriocitrin and silymarin could provide a basis for the development of novel 5αR2 inhibitors for the management of AGA. However, further experimental research is needed to optimize these compounds as 5αR2 inhibitors.