Essential oils from <i>Eupatorium triplinerve</i> stem barks and leaves: Chemical profile, molecular docking, and toxicity prediction

The present study describes a chemical profile of Vietnamese <i>Eupatorium triplinerve</i> Vahl. essential oils. By the gas chromatography-flame ionization detection/mass spectrometry (GC-FID/MS) analysis, the essential oils from its stem barks and leaves were characterized by 2,5-dimethoxy-<i>p</i>-cymene (69.90-88.24%), (<i>E</i>)-caryophyllene (3.76-10.90%), and β-selinene (3.97-11.79%). Both essential oils showed strong cytotoxic activity against HeLa, HepG2, and MCF-7 cancer cells with IC₅₀ values of 8.71-17.12 μg/mL. The stem bark sample also strongly inhibited microbial strains <i>Bacillus subtilis</i>, <i>Aspergillus niger</i>, and <i>Saccharomyces cerevisiae</i> with the same MIC value of 32 μg/mL. Both essential oil samples moderately exhibited anti-inflammatory activity against nitric oxide (NO) production. Molecular docking showed β-selinene and (<i>E</i>)-caryophyllene strongly bind to two cancer-related proteins epidermal growth factor receptor (EGFR) and human epidermal growth factor receptor 2 (HER2), respectively. Both compounds exhibited low toxicities (LD₅₀ &gt; 5000 mg/kg), suggesting promising potential for further investigations.