Flavonoids from Thymus vulgaris and Thymus serpyllum and their antioxidative activity

3rd International Conference on Chemo and BioInformatics, Kragujevac, September 25-26. 2025. (pp. 516-520) 

 

АУТОР(И) / AUTHOR(S): Mina Miličić, Urban Bren, Veronika Furlan

 

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DOI:  10.46793/ICCBIKG25.516M

САЖЕТАК / ABSTRACT:

In recent years, the food and pharmaceutical industries have shown increasing interest in medicinal plants (MAPs) due to their beneficial health effects and high content of antioxidants. Among MAPs, Thymus vulgaris (thyme) and Thymus serpyllum (wild thyme) are of particular importance because of their bioactive properties. Their extracts are rich in various polyphenolic acids and flavonoids, which are mainly responsible for antioxidant and anticancerogenic activity. Although experimental studies have demonstrated the antioxidant activity of polyphenols present in these two species, the implementation of thermodynamic and kinetic studies are required to fully understand their antioxidative mechanisms. This work focuses on revealing the antioxidative mechanisms of flavonoid quercetin from Thymus vulgaris and Thymus serpyllum in reactions with HO• and CCl3OO• radicals. The choice of radicals is based on their presence in the human body and their frequent occurrence in experimental studies. HO• is a highly electrophilic oxygen-centered radical, while CCl3OO• is generated during metabolism of CCl4. In order to mimic physiological conditions, all thermodinamic and kinetic calculations were performed using density functional theory (DFT) at pH 7 with water as the solvent.

КЉУЧНЕ РЕЧИ / KEYWORDS:

antioxidative mechanisms, QM-ORSA, Thymus vulgaris, Thymus serpyllum, polyphenols

ПРОЈЕКАТ / ACKNOWLEDGEMENT:

This research is funded by the Slovenian Research and Innovation Agency (ARIS) program and project grants Z4-60176, L7-60161, J2-60044, J1-60001, P2-0046, P1-0403, P2- 0438, J1-4398, L2-4430, J3-4498, J7-4638, J1-4414, J3-4497, J4-4633, J1-50034, J7-50043, I0-E015, J1-60016, as well as projects HyBReED and AI4SCI.

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