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A Quantum Chemical Explanation of the Antioxidant Activity of Flavonoids
Abstract
Flavonoids are a group of naturally occurring antioxidants, which over the past years have gained tremendous interest because of their possible therapeutic applicability. The mechanism of their antioxidant activity has been extensively studied over several decades. However, there is still much confusion about the molecular mechanism of radical scavenging and the relationship between structure and activity. Therefore, we have calculated the heat of formation and the geometry of both the parent compound and the corresponding radical using the ab initio program GAMESS. We have compared their differences in energy in order to gain insight into the stability of the radical and the ease with which it is formed. We have also investigated the spin density of the radical, to determine the delocalization possibilities. These calculated data were compared with experimental data from ESR (hyperfine coupling constants) and electrochemical oxidation (Ep/2) and were found to be in good agreement. By comparing the geometries of several flavonoids, we were able to explain the structural dependency of the antioxidant action of these compounds. The extremely good antioxidant activity of the flavonols could be explained by the formation of an intramolecular hydrogen bond.
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Cited by
Polyphenols: Food sources and bioavailability
Manach, C., Scalbert, A., Morand, C., Rémésy, C., & Jiménez, L. (2004) · The American Journal of Clinical Nutrition · doi:10.1093/ajcn/79.5.727 · Cited by 8,175
Pomegranate peel and peel extracts: Chemistry and food features
Akhtar, S., Ismail, T., Fraternale, D., & Sestili, P. (2015) · Food Chemistry · doi:10.1016/j.foodchem.2014.11.035 · Cited by 574
RETRACTED: Therapeutic potential of flavonoids in cancer: ROS-mediated mechanisms
Slika, H., Mansour, H., Wehbe, N., Nasser, S. A., Iratni, R., Nasrallah, G., Shaito, A., Ghaddar, T., Kobeissy, F., & Eid, A. H. (2022) · Biomedicine & Pharmacotherapy · doi:10.1016/j.biopha.2021.112442 · Cited by 441
RetractedDugas, A. J., Castañeda-Acosta, J., Bonin, G. C., Price, K. L., Fischer, N. H., & Winston, G. W. (2000) · Journal of Natural Products · doi:10.1021/np990352n · Cited by 319
Behl, C., & Moosmann, B. (2002) · Biological Chemistry · doi:10.1515/bc.2002.053 · Cited by 203
Metadata
- Authors
- van Acker, S. A. B. E., de Groot, M. J., van den Berg, D.-J., Tromp, M. N. J. L., Donné-Op den Kelder, G., van der Vijgh, W. J. F., & Bast, A.
- Venue
- Chemical Research in Toxicology
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 9
- Issue
- 8
- Pages
- 1305-1312
- ISSN
- 0893-228X (ISSN-L)
- 1520-5010
- OpenAlex
- W2121232830
- Cited by
- 408
- References
- 0
- FWCI
- 4.19
- Type
- journal article
- Language
- en
- Open access
- closed
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- The paper
- van Acker, S. A. B. E., de Groot, M. J., van den Berg, D.-J., Tromp, M. N. J. L., Donné-Op den Kelder, G., van der Vijgh, W. J. F., & Bast, A. (1996). A Quantum Chemical Explanation of the Antioxidant Activity of Flavonoids. Chemical Research in Toxicology. https://doi.org/10.1021/tx9600964
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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