β-Caryophyllene-Rich Mercurialis perennis Leaf Essential Oil: GC-MS Profiling, Antioxidant Activity, Molecular Docking, and Molecular Dynamics Analysis.

Mercurialis perennis L. (Euphorbiaceae) is an underexplored perennial herb traditionally used in complementary medicine. This study provides a comprehensive investigation of its leaf essential oil, integrating chemical profiling, in vitro antioxidant evaluation, and computational analyses. The essential oil was obtained by steam distillation and analyzed using gas chromatography-mass spectrometry (GC-MS), leading to the identification of 31 compounds, predominantly sesquiterpene hydrocarbons, with β-caryophyllene (58.14%) and γ-muurolene (7.80%) as major constituents. The antioxidant activity was assessed using DPPH and hydrogen peroxide scavenging assays, yielding IC50 values of 7.15 ± 2.00 µg/mL and 0.42 ± 0.05 µg/mL, respectively. The results indicate moderate antioxidant activity of the essential oil. Molecular docking analysis suggested that γ-muurolene may display favorable binding affinities toward selected oxidative stress-related protein targets. Molecular dynamics simulations further indicated the stability of the 9h1m/γ-muurolene complex, supported by persistent hydrophobic interactions with key residues (PHE41 and HIS170). Overall, these findings suggest that both major and minor constituents of the essential oil may contribute to its observed antioxidant activity. However, the computational results remain predictive and require further experimental validation. This study highlights the potential of M. perennis essential oil as a source of bioactive compounds and provides a basis for future in vivo and mechanistic investigations.