Chemical Compositions, Molecular Docking, Anti-Inflammatory, and Anti-Cancer Effects of the Leaf Essential Oils Isolated from Three Species of the Rutaceae Family in Vietnam

Three species of the Rutaceae family, including Acronychia pedunculata, Euodia lepta, and Severinia monophylla have been used in traditional medicine. However, the comparison of the chemical composition, anti-cancer, and anti-inflammatory effects of the leaf essential oils of these species have not been investigated yet. A total of 38 compounds were identified via gas chromatography-mass spectrometry, comprising 96.5-99.8 % of the total composition. Both A. pedunculata and E. lepta essential oils exhibited strong inhibitory effects against cancer cells (IC₅₀: 59.04-97.52 μg/mL) while that of S. monophylla showed a lower anti-cancer effect (IC₅₀>100 μg/mL). Among three essential oils, only the E. lepta leaf oil demonstrated a high anti-inflammatory effect on LPS-stimulated macrophages (IC₅₀=6.47±0.65 μg/mL), while the others showed a moderate anti-inflammatory effect (IC₅₀>50 μg/mL). Molecular docking studies also suggested the binding potential of the key compounds from three essential oils against inducible nitric oxide synthase and cyclooxygenase-2, two proteins associated with inflammatory response, with the negative energies ranging from -41.0 to -71.9 kcal/mol. The present findings suggest the leaf essential oils from these species as potential medicines for treatment of cancer or inflammation associated diseases, especially the ones from A. pedunculata and E. lepta oils.