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Theoretical study o...
Theoretical study of the antioxidant properties of pyridoxine
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- Matxain, Jon M. (author)
- Örebro universitet,Institutionen för naturvetenskap
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- Ristilä, Mikael (author)
- Örebro universitet,Institutionen för naturvetenskap
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- Strid, Åke (author)
- Örebro universitet,Institutionen för naturvetenskap
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- Eriksson, Leif A. (author)
- Örebro universitet,Institutionen för naturvetenskap
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(creator_code:org_t)
- 2006-11-09
- 2006
- English.
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In: Journal of Physical Chemistry A. - Washington, DC : American Chemical Society. - 1089-5639 .- 1520-5215. ; 110:48, s. 13068-13072
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Molecules acting as antioxidants capable of scavenging reactive oxygen species (ROS) are of utmost importance in the living cell. The antioxidative properties of pyridoxine (vitamin B6) have recently been discovered. In this study, we have analyzed the reactivity of pyridoxine toward the ROS .OH, .OOH, and .O2- at the density functional theory level (functionals B3LYP and MPW1B95). Two reaction types have been studied as follows: addition to the aromatic ring atoms and hydrogen/proton abstraction. Our results show that .OH is the most reactive species, while .OOH displays low reactivity and .O2- does not react at all with pyridoxine. The most exergonic reactions are those where .H is removed from the CH2OH groups or the ring-bound OH group and range from -33 to -39 kcal/mol. The most exergonic addition reactions occur by attacking the carbon atoms bonded to nitrogen but with an energy gain of only 6 kcal/mol.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- NATURAL SCIENCES
- NATURVETENSKAP
- Chemistry
- Kemi
- kemi
- Chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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