In Silico Study of 12 Phytosterol Compounds in Moringa (Moringa Oleifera Lamk.) Seed Oil on 5α-Reductase Enzyme Inhibition Activity as Anti-Alopecia

This in silico study evaluated 12 phytosterol compounds from Moringa oleifera seed oil for their potential to inhibit the 5α-reductase enzyme, which is linked to alopecia. Molecular docking revealed high binding affinities (-11.47 to -12.76 kcal/mol) and stable inhibition constants (1.87 nM to 4.30 nM). Ergostadienol emerged as the most promising compound, with a binding energy of -11.60 kcal/mol and an inhibition constant of 3.17 nM, interacting with key amino acid residues Glu57 and Tyr91, similar to finasteride.