Essential oil of clove (Syzygium aromaticum) as promising antimicrobial bioactive sources: Chemical fingerprinting and integrated in vitro and in silico evaluation.
Year: 2025
Type: article
Abstract: Background: Clove (Syzygium aromaticum) essential oil (CEO) is well known for its high phenolic content and varied biological properties. Aims: In the current scientific research, the chemical composition, antioxidant capacity, and antibacterial potential of commercially available CEO produced by steam distillation were assessed using in vitro and in silico methods. Methods: The gas chromatography examination identified seven compounds, with eugenol (90.56%) being the major chemical, followed by α-copaene (7%) and 4-terpineol (1.53%). The disc diffusion technique revealed that the antibacterial activity was dose-dependent against all tested microorganisms. Results: The largest inhibition zones were observed against Bacillus subtilis (32 mm), Listeria monocytogenes (30 mm), and Klebsiella pneumoniae (31 mm) at 30 µL/disc, highlighting the broad-spectrum efficacy of CEO. Fungal strains such as Candida albicans and Umbelopsis ramanniana also showed notable sensitivity, with inhibition zones reaching 20 mm and 26 mm, respectively. Molecular docking simulations against Staphylococcus aureus DNA gyrase (PDB ID: 2XCQ) revealed that 4-terpineol (-7.254 kcal/mol) and eugenol (-7.053 kcal/mol) exhibited comparable binding affinities to standard antibiotics ciprofloxacin (-7.394 kcal/mol) and norfloxacin (-7.311 kcal/mol). Key interactions included hydrogen bonds with active residues (ARG1047, LYS1043, ASP1037) and hydrophobic contacts (HIS1046, LEU1338), suggesting a potential mechanism of antibacterial action through enzyme inhibition. Antioxidant evaluation using DPPH and ABTS assays demonstrated significant radical-scavenging activities with IC₅₀ values of 26 µg/mL and 37 µg/mL, respectively, comparable to vitamin E and synthetic antioxidants (BHA, BHT). Conclusion: Overall, these findings highlight the CEO as a potent natural source of bioactive phenolics with strong antioxidant and antimicrobial properties, supported by both experimental and molecular modelling evidence. This integrated in vitro–in silico approach reinforces the potential of CEO as a promising candidate for natural preservative and therapeutic applications.
Language: English
Subfield: Food Science
Domain: Life Sciences
Open Access status: diamond
OpenAlex ID: W4417236575
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