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Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms
Naturally occurring flavonoids, delphinidin, pelargonidin and malvin, were investigated experimentally and theoretically for their ability to scavenge hydroxyl and nitric oxide radicals. Electron spin resonance (ESR) spectroscopy was used to determine antiradical activity of the selected compounds and M05-2X/6-311+G(d,p) level of theory for the calculation of reaction enthalpies related to three possible mechanisms of free radical scavenging activity, namely HAT, SET-PT and SPLET. The results obtained show that the molecules investigated reacted with hydroxyl radical via both HAT and SPLET in the solvents investigated. These results point to HAT as implausible for the reaction with nitric oxide radical in all the solvents investigated. SET-PT also proved to be thermodynamically unfavourable for all three molecules in the solvents considered.
Keywords:
Semi-empirical calculations / ESR spectra / DFT / Anthocyanidines and anthocyanins / (OH)-O-center dot and (NO)-N-center dot radicals
TY - JOUR
AU - Dimitrić-Marković, Jasmina
AU - Pejin, Boris
AU - Milenković, Dejan
AU - Amic, Dragan
AU - Begović, Nebojša
AU - Mojović, Miloš
AU - Marković, Zoran S.
PY - 2017
UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/1103
AB - Naturally occurring flavonoids, delphinidin, pelargonidin and malvin, were investigated experimentally and theoretically for their ability to scavenge hydroxyl and nitric oxide radicals. Electron spin resonance (ESR) spectroscopy was used to determine antiradical activity of the selected compounds and M05-2X/6-311+G(d,p) level of theory for the calculation of reaction enthalpies related to three possible mechanisms of free radical scavenging activity, namely HAT, SET-PT and SPLET. The results obtained show that the molecules investigated reacted with hydroxyl radical via both HAT and SPLET in the solvents investigated. These results point to HAT as implausible for the reaction with nitric oxide radical in all the solvents investigated. SET-PT also proved to be thermodynamically unfavourable for all three molecules in the solvents considered.
PB - Elsevier Sci Ltd, Oxford
T2 - Food Chemistry
T1 - Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms
EP - 446
SP - 440
VL - 218
DO - 10.1016/j.foodchem.2016.09.106
ER -
@article{
author = "Dimitrić-Marković, Jasmina and Pejin, Boris and Milenković, Dejan and Amic, Dragan and Begović, Nebojša and Mojović, Miloš and Marković, Zoran S.",
year = "2017",
abstract = "Naturally occurring flavonoids, delphinidin, pelargonidin and malvin, were investigated experimentally and theoretically for their ability to scavenge hydroxyl and nitric oxide radicals. Electron spin resonance (ESR) spectroscopy was used to determine antiradical activity of the selected compounds and M05-2X/6-311+G(d,p) level of theory for the calculation of reaction enthalpies related to three possible mechanisms of free radical scavenging activity, namely HAT, SET-PT and SPLET. The results obtained show that the molecules investigated reacted with hydroxyl radical via both HAT and SPLET in the solvents investigated. These results point to HAT as implausible for the reaction with nitric oxide radical in all the solvents investigated. SET-PT also proved to be thermodynamically unfavourable for all three molecules in the solvents considered.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Food Chemistry",
title = "Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms",
pages = "446-440",
volume = "218",
doi = "10.1016/j.foodchem.2016.09.106"
}
Dimitrić-Marković, J., Pejin, B., Milenković, D., Amic, D., Begović, N., Mojović, M.,& Marković, Z. S.. (2017). Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms. in Food Chemistry
Elsevier Sci Ltd, Oxford., 218, 440-446.
https://doi.org/10.1016/j.foodchem.2016.09.106
Dimitrić-Marković J, Pejin B, Milenković D, Amic D, Begović N, Mojović M, Marković ZS. Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms. in Food Chemistry. 2017;218:440-446.
doi:10.1016/j.foodchem.2016.09.106 .
Dimitrić-Marković, Jasmina, Pejin, Boris, Milenković, Dejan, Amic, Dragan, Begović, Nebojša, Mojović, Miloš, Marković, Zoran S., "Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms" in Food Chemistry, 218 (2017):440-446,
https://doi.org/10.1016/j.foodchem.2016.09.106 . .
