Optimized green extraction of chiral perillaldehyde and multi-targeted molecular docking for advanced anti-aging applications : Sustainable valorization of Ammodaucus leucotrichus

Ammodaucus leucotrichus, a medicinal plant endemic to North Africa, is a prolific source of bioactive perillaldehyde (PAE). This study established a sustainable, microwave-assisted extraction (MAE) platform optimized via Response Surface Methodology (RSM) to maximize PAE recovery. Under optimized parameters (900 W, 45 min, 3:1 mL·g⁻¹), MAE achieved a quantitative PAE yield of 98.29%, drastically reducing extraction time compared to traditional hydrodistillation (HD) and steam distillation (SD). Notably, MAE preserved a significantly higher concentration of the bioactive chiral scaffold (85.04% PAE) than HD (70.05%) or SD (72.56%). In vitro bioactivity profiling demonstrated that MAE-extracted PAE possesses elite antioxidant capacity (DPPH: 97.63%) and potent anti-aging efficacy, evidenced by 97.8% Tyrosinase and 95.2% Collagenase inhibition. In silico molecular docking corroborated these findings, identifying favorable binding energies (−6.2 kcal/mol) and stable interactions within enzyme active sites. These results establish MAE-derived PAE as a high-value, sustainable raw material for the global cosmeceutical industry.