Chemical Constituents, Biological Activities and Molecular Docking Studies of Root and Aerial Part Essential Oils from Erigeron sublyratus Roxb. ex DC. (Asteraceae)

Abstract

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.