Prostate cancer is one of the most prevalent malignancies among men worldwide, necessitating the development of novel therapeutic agents. Natural products have emerged as promising sources of bioactive compounds with potential anticancer properties. In this study, an in-silico approach was employed to evaluate phytochemicals derived from Myristica fragrans (nutmeg) for their inhibitory potential against the androgen receptor protein (PDB ID: 1E3G), a key target in prostate cancer progression.

A set of phytochemicals, including carvacrol, γ-terpineol, and p-cymene derivatives, were screened based on Lipinski’s rule of five and ADMET properties using the Osiris Property Explorer. Selected ligands were subjected to molecular docking analysis using AutoDock Vina to determine their binding affinity and interaction profiles with the target protein.

Among the screened compounds, five ligands demonstrated favorable drug-likeness, low toxicity risks, and significant binding affinity, ranging from −6.2 to −7.7 kcal/mol. The top-performing compound (CID: 16212) exhibited the highest binding affinity (−7.7 kcal/mol) and formed stable interactions with key amino acid residues within the active site of the androgen receptor. Interaction analysis revealed hydrogen bonding, hydrophobic interactions, and π-interactions contributing to ligand stability.