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 work, 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 identified 28 components in the root and aerial part essential oils. The main components included cis ‐lachnophyllum ester (53.4–64.2 %), 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 ‐farnesene (4.8–5.0 %). The aerial part essential oil inhibited nitric oxide (NO) production on LPS‐induced RAW 264.7 cells, with an IC 50 value of 1.41±0.10 μg/mL. In addition, both root and aerial part essential oils exhibited cytotoxic activity against MCF‐7, SK‐LU‐1, and HepG2. Molecular docking simulation results revealed that ( E )‐ β ‐farnesene strongly binds to the VEGFR‐2 enzyme, while δ ‐cadinene has a high affinity to the COX‐2 enzyme via hydrophobic interactions. These findings proposed that E. sublyratus essential oils can be exploited for their anti‐inflammatory and anti‐cytotoxicity potential.