Predictions of the Biological Effects of the Main Components of Tarragon Essential Oil.

/(tarragon) is a perennial plant used in traditional medicine and the food industry. The plant is known to have beneficial effects on health, such as antibacterial, antifungal, antiseptic, carminative, anti-inflammatory, antipyretic, anthelmintic, etc. In this study, the compounds present in the highest concentrations in the essential oils obtained by different extraction methods from tarragon found on the Romanian market were identified by gas chromatography-mass spectrometry. The biological activity of these compounds was predicted using the computational tools ADMETlab3.0, admetSAR3.0, CLC-Pred2.0, and AntiBac-Pred. Also, the main molecular target of these compounds was predicted and the interactions with this protein were evaluated using molecular docking. The compounds identified in high concentrations in the obtained essential oils are estragole, cis-β-ocimene, trans-β-ocimene, limonene, eugenol methyl ether, eugenol acetate, eugenol, caryophyllene oxide, and α-pinene. The absorption, distribution, metabolism, excretion, and toxicity profiles of these compounds show that they are generally safe, but some of them can cause skin sensitization and respiratory toxicity and are potential inhibitors of the organic anion transporters OATP1 and OATP2. Several of these compounds exert antibacterial activity against some species of , , and . All compounds reveal potential cytotoxicity for several types of cancer cells. These findings may guide further experimental studies to identify medical and pharmacological applications of tarragon extracts or specific compounds that can be isolated from these extracts.