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Theoretical study of the reaction of vitamin B6 with 1O2
Örebro universitet, Institutionen för naturvetenskap. (Biofysikalisk och teoretisk kemi)
Örebro universitet, Institutionen för naturvetenskap. (Molekylär biokemi)
Örebro universitet, Institutionen för naturvetenskap. (Molekylär biokemi)ORCID-id: 0000-0003-3315-8835
Örebro universitet, Institutionen för naturvetenskap. (Biofysikalisk och teoretisk kemi)
2007 (engelsk)Inngår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 13, nr 16, s. 4636-42Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Singlet oxygen is known to cause oxidative stress in cells, leading to severe damage (e.g., lipid peroxidation, membrane degradation, mutagenic alterations to DNA, protein misfunctionality). Recently, pyridoxine has been discovered to be capable of quenching singlet oxygen, however, the mechanism of this reaction remains essentially unknown. In this work, we have investigated four sets of reactions: 1) 1,3-addition to a double bond connected to a hydrogen-carrying group,resulting in the formation of allylic hydroperoxides; 2) [p2+p2] 1,2-cycloaddition to an isolated double bond, resulting in the formation of 1,2-peroxides; 3) 1,4-cycloaddition to a system containing at least two conjugated double bonds, resulting in the formation of the so-called 1,4-peroxides;4) 1,4-addition to phenols and naphthols with the formation of hydroperoxide ketones. Thermodynamically, reaction 4 and the 6(9), 3(8), and 5(8) cases of reaction 1 are the most exergonic ones, with energies ranging from 16 to 18 kcalmol 1. Furthermore, reaction 4 shows the lowest barrier through the reaction path, and is predicted to be the preferred mechanism

for the pyridoxine + singlet-oxygen reaction, which is in agreement with previous experimental results.

sted, utgiver, år, opplag, sider
Weinheim: Wiley-VCH Verlag , 2007. Vol. 13, nr 16, s. 4636-42
Emneord [en]
Computer Simulation, Hydrogen Peroxide/chemical synthesis, Models; Chemical, Molecular Structure, Oxygen/*chemistry, Quantum Theory, Thermodynamics, Vinyl Compounds/chemistry, Vitamin B 6/*chemistry
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Forskningsprogram
biokemi
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URN: urn:nbn:se:oru:diva-4128DOI: 10.1002/chem.200700002PubMedID: 17348056OAI: oai:DiVA.org:oru-4128DiVA, id: diva2:138427
Tilgjengelig fra: 2007-11-06 Laget: 2007-11-06 Sist oppdatert: 2017-12-14bibliografisk kontrollert

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Matxain, Jon MRistilä, MikaelStrid, ÅkeEriksson, Leif A

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