Molecular Docking and Dynamics Analysis of Phytochemicals from Nutmeg Fruit on Androgen Receptor as Anti-Alopecia Therapy

This study explores the potential of phytochemicals from nutmeg (Myristica fragrans Houtt.) as anti-alopecia agents by evaluating their interaction with the androgen receptor (PDB: 4K7A) using molecular docking and dynamics simulations. Among 34 compounds tested, geranylgeraniol showed promising results with a binding energy of -7.00 kcal/mol, comparable to finasteride (-7.19 kcal/mol) and better than minoxidil (-4.85 kcal/mol). It formed strong hydrogen bonds and demonstrated stable complex formation in molecular dynamics simulations, indicating significant anti-alopecia potential. The findings suggest geranylgeraniol could be an effective natural alternative for treating androgenetic alopecia, with efficacy similar to finasteride and superior to minoxidil.