ABSTRACT:
Alopecia not only affects appearance but also significantly impacts self-esteem and quality of life. Natural ingredients like Aleurites moluccana (candlenut) and Aloe vera L. are gaining attention due to their perceived safety and environmental benefits. However, their molecular mechanisms in preventing hair loss remain unclear. This study evaluates the potential of active compounds from candlenut and Aloe vera as anti-alopecia agents through an in silico approach targeting the androgen receptor (AR), using PDB ID 4K7A. Methods included protein and ligand preparation, structure optimization, and molecular docking via AutoDock Tools to predict compound interactions with AR. The results showed that Campesterol from candlenut and ß-Sitostenone exhibited highly stable binding energies (-11.53 and -11.23 kcal/mol) and low inhibition constants (3.55 and 5.88 nM), comparable to the native ligand. Aloe vera compounds, such as Gallic Acid and Quercetin, also demonstrated significant AR affinity, with binding energies of -8.89 kcal/mol and -8.72 kcal/mol, and inhibition constants of 862.99nM and 408.74 nM, respectively. Key interactions involved residues ASN 705, THR 877, and ARG 752. In conclusion, candlenut and Aloe vera compounds show promising anti-alopecia potential through AR inhibition. Further in vitro and in vivo studies are necessary to confirm their clinical efficacy and safety.