Chemical Composition, Anti-Inflammatory Effect, and Molecular Docking of Essential Oils Extracted From Illigera...

Illigera celebica Hance is an evergreen climber found in China and Southeast Asia. This study investigates the chemical composition, nitric oxide (NO) inhibitory activity, and molecular mechanisms of essential oils from I. celebica in Vietnam. Gas chromatography-mass spectrometry analysis identified 20 compounds, mainly aldehydes and oxygenated sesquiterpenes. Leaf oil was dominated by dodecanal (65.9%), while khusimone (31.5%) was the major compound in stem oil. In LPS-stimulated RAW 264.7 cells, the oils showed significant NO inhibition, with IC₅₀ values of 26.43 ± 1.84 µg/mL (leaf) and 34.41 ± 1.42 µg/mL (stem). Molecular docking (AutoDock Vina 1.1.2) was performed to explore interactions between key compounds and inducible nitric oxide synthase (iNOS), cyclooxygenase-2 (COX-2), and interleukin-8 (IL-8). Dodecanal, β-vetivenene, neryl isovalerate, and khusilal showed favourable binding affinities, with β-vetivenene exhibiting the strongest interaction with iNOS. This is the first report on the essential oils of I. celebica, highlighting their promising natural anti-inflammatory potential.