Essential oil from aerial parts of Blumea eberhardtii Gagnep. (Asteraceae) from Vietnam: Phytochemical composition, cytotoxic activity, and molecular docking study

The present study described the characterization of chemical composition of essential oil of Blumea eberhardtii aerial parts and its cytotoxic activities and molecular docking. The gas chromatography coupled with mass spectrum (GC-MS) analysis on the essential oil indicated that thymohydroquinone dimethyl ether (34.15 %), beta-caryophyllene (19.95 %), and gamma-muurolene (8.65 %) were determined to be the major components. The essential oil was also shown to exhibit potential cytotoxic effects against several cancer cell lines, including MCF-7, HepG2 and SK-LU-1 with the IC50 values of 8.32 +/- 0.21, 6.42 +/- 0.34 and 10.31 +/- 0.46 mu g/mL, respectively in in vitro cellular assays. The molecular docking was also performed on EGFR and HER2, which are the two receptors belonging to the ErbB family, for better understanding of the anti-cancer mechanisms. The major compounds, beta-caryophyllene, gamma-muurolene and thymohydroquinone dimethyl ether, were estimated to possess strong binding affinities towards EGFR and HER2 with binding energies ranging from -6.021 to -6.102 kcal/mol for EGFR and from -5.511 to -6.439 kcal/ mol for HER2. The present study demonstrated the potential cytotoxicity of chemical scaffolds from B. eberhardtii against cancer cells, which could be beneficial for developing anti-cancer agents in the future.