Chemical Analysis and Biological Activities of Senecio scandens Essential Oil: An Experimental and In Silico Study

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ABSTRACT The study first describes chemical profiles of essential oils from Vietnamese Senecio scandens Buch.‐Ham. ex D. Don. From the gas chromatography‐mass spectrometry (GC‐MS) analysis, the stem bark essential oil was characterized by the major compounds β ‐myrcene (19.7%), ( E )‐ β‐ ocimene (9.5%), and limonene (5.4%), while the leaf essential oil was dominated by trans‐cadina‐1(6),4‐diene (11.0%), caryophyllene oxide (10.9%), (E)‐caryophyllene (9.0%) , α ‐humulene (6.9%), germacrene D (6.8%), β ‐myrcene (6.7%), and cis‐isolongifolanone (6.7%). The essential oils from the stem barks (IC 50 = 8.75 ± 0.42 µg/mL) and leaves (IC 50 = 12.40 ± 0.56 µg/mL) surpassed the standard allopurinol (IC 50 = 14.7 ± 0.71 µg/mL) in the xanthine oxidase (XO) inhibitory activity. Additionally, they showed strong cytotoxic, antioxidant, and anti‐inflammatory activities with IC 50 values of 18.2–42.8 µg/mL. The stem bark sample further strongly inhibited the bacterium Bacillus cereus ATCC 11778 with the minimum inhibitory concentration (MIC) value of 64 µg/mL. In general, the stem bark essential oil consistently demonstrated stronger potency than the leaf essential oil. Molecular docking studies further supported that germacrene D, trans ‐cadina‐1(6),4‐diene, ( E )‐caryophyllene, and α ‐humulene exhibited stronger binding affinities with the XO than the reference ligand guanine. These interactions were primarily mediated by hydrophobic contacts with key residues, with germacrene D and trans ‐cadina‐1(6),4‐diene emerging as the most potent inhibitors.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.