In this study, the volatile components of Erigeron sublyratus essential oils and their anti-inflammatory and cytotoxic activities were investigated for the first time. Gas chromatography-mass spectrometry (GC-MS) analysis revealed that a total of 28 components were identified in the root and aerial part essential oils. Among them, cis-lachnophyllum ester (53.4-64.2%), followed by germacrene D (5.6-8.6%), trans-β-ocimene (2.6-7.5%), β-caryophyllene (4.7-6.8%), β-myrcene (2.0-6.3%), and (E)-β-famesene (4.8-5.0%) were principal components. The root essential oil significantly inhibited nitric oxide (NO) production on LPS-induced RAW264.7 cells (IC50 = 1.41 ± 0.10 µg/mL) as compared to standard, dexamethasone (IC50 = 5.43 ± 0.54 µg/mL). Besides, both root and aerial part essential oils exhibited cytotoxic activity against MCF-7, SK-LU-1, and HepG2 (IC50 from 1.11 ± 0.04 to 1.70 ± 0.05 µg/mL). Molecular docking simulation results show that (E)-β-farnesene exhibits the strongest binding energy among the studied compounds with the VEGFR-2 enzyme (ΔG = -7.295 kcal/mol), while δ-cadinene demonstrates the strongest affinity (ΔG = -8.047 kcal/mol) towards the COX-2 enzyme. Furthermore, hydrophobic interactions were indicated to be the main contributors to the binding ability in the studied protein-ligand complex. These findings proposed that E. sublyratus can be exploited for its anti-inflammatory and anti-cytotoxicity potential.
Keywords: Anti-inflammatory Essential oils Erigeron sublyratus Molecular docking studies.
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