On the origin of the antioxidant potential of selected wines: combined HPLC, QSAR, and DFT study
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2021
Authors
Šaćirović, SabinaĐorović Jovanović, Jelena
Dimić, Dušan
Petrović, Zorica
Simijonović, Dušica
Manojlović, Nedeljko
Antić, Mališa
Marković, Zoran
Article (Published version)

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The phenolic compounds, which are rich in red wine, have gained considerable attention due to their antioxidant potential. Selected Serbian wines were analyzed for their antioxidant activity by DPPH test and the total content of phenolic compounds was determined by employing the Folin–Ciocalteu colorimetric method. The major polyphenols were determined by HPLC. The antioxidant activity was correlated with the amount of specific polyphenols (gallic acid, caffeic acid, catechin, epicatechin, myricetin, and kaempferol) by quantitative structure–activity relationship. The origin of the antioxidant potential of wines was discussed based on the individual activity of identified polyphenols and theoretical calculations (at APFD/6-311++G(d,p) level of theory). The thermodynamic parameters of free radical scavenging activity and reactivity towards DPPH·, HO·, and HOO· were explained with special emphasis on the effect of structure and intramolecular interactions in polyphenols. Based on the pre...sented data, the positive effects of selected Serbian wines on humane health and biologically relevant free radicals are concluded.
Keywords:
Antioxidants / Density functional theory / QSAR / Radicals / UV/Vis spectroscopySource:
Monatshefte fur Chemie, 2021, 152, 10, 1173-1181Publisher:
- Springer
Funding / projects:
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-200146)
- Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200378 (Institute of Information Technology) (RS-200378)
DOI: 10.1007/s00706-021-02828-1
ISSN: 0026-9247