TY  - EJOU
AU  - Qasem, Ahmed 

TI  - GC-MS Analysis, Antimicrobial Activity, and Genotoxicity of <i>Pimpinella anisum</i> Essential oil: <i>In Vitro</i>, ADMET and Molecular Docking Investigations
T2  - Phyton-International Journal of Experimental Botany

PY  - 2025
VL  - 94
IS  - 3
SN  - 1851-5657

AB  - <i>Pimpinella anisum</i>, commonly known as anise, is generally used in both folk medicine and the culinary world. In traditional medicine, it is valued for its digestive, respiratory, and antispasmodic properties. This study aims to examine the volatile compounds and antibacterial effect of <i>P. anisum</i> essential oil (PAEO) as well as for the first time its genotoxicity employing both <i>in vitro</i> and computational approaches. Gas chromatography-mass spectrometry (GC-MS) analysis identified anethole as the principal compound, which comprises 92.47% of PAEO. PAEO was tested for its potential antibacterial properties against <i>Bacillus subtilis</i> ATCC 6633, <i>Listeria innocua</i> ATCC 33090, <i>Staphylococcus aureus</i> ATCC 29213, <i>Klebsiella aerogenes</i> ATCC 13048, and a clinical strain of <i>Salmonella enterica</i> serotype Typhi. PAEO displayed noteworthy antibacterial action toward all tested bacteria, especially <i>Staphylococcus aureus</i>, with an inhibition zone of 21.43 ± 0.87 mm, as determined by the disc-diffusion test. Varied between 0.0625% and 2% v/v, while the MBC values ranged from 0.125% to 8% v/v, reflecting the strength of the tested EO. The MBC/MIC ratios indicated the bactericidal nature of PAEO. The results of molecular docking revealed strong binding interactions between key PAEO molecules and microbial target proteins. ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis confirmed favorable pharmacokinetic properties, indicating its potential as a safe therapeutic agent. Additionally, genotoxicity was assessed using the comet assay, which demonstrated minimal genotoxic risk, affirming the oil’s safety. These results highlight the promising antimicrobial properties of PAEO and its possible use as an active agent in the pharmacy, food, and cosmetic sectors.
KW  - ADMET; molecular docking; genotoxicity; antimicrobial; <i>in vitro</i> study; anti-bacterial agents; drug development

DO  - 10.32604/phyton.2025.062683