Essential Oils From Chromolaena odorata (L.) R. M. King and H. Robinson Stem Barks and Leaves: Chemical Analysis,...

The current study first describes the chemical profiles of essential oils from Vietnamese Chromolaena odorata fresh stem barks and leaves. The gas chromatography-flame ionization detection/mass spectrometry (GC-FID/MS) analysis revealed that α-pinene (6.97%-38.91%), β-pinene (5.68%-11.64%), geijerene (10.60%-26.68%), germacrene D (9.33%-16.87%), and (E)-caryophyllene (5.03%-9.12%) were the major compounds. Essential oils showed strong anti-inflammation against NO (nitric oxidative) production in lipopolysaccharide (LPS)-stimulated RAW264.7 cells with IC₅₀ values of 42.44-49.01 µg/mL. Two essential oils also exhibited cytotoxicity against four cancer cell lines, K562, HeLa, HepG2, and MCF-7, antioxidant activity to capture DPPH radicals, and antidiabetics in α-glucosidase inhibition. Both samples showed varying levels in the antimicrobial experiment, especially the leaf essential oil, which showed strong antibacterial activity against the bacterium Bacillus subtilis with a MIC value of 64 µg/mL. From the molecular docking investigation, geijerene had a higher affinity for cyclooxygenase-2 (COX-2) than the other main compounds, whereas germacrene D had the strongest binding affinity for two protein targets, COX-2, and B. subtilis FtsZ. It was discovered that the main factor stabilizing the bindings of these compounds to the target proteins was hydrophobic interactions.