Oxygen Activation in Lipoxygenase Model Reaction Studied with Density Functional Theory

Yuzo Nishida


Density Functional Computational studies were performed for the systems containing an iron (III) complex with (cyclam), 1,4-pentadiene and oxygen, where cyclam represents 1,4,8,11-tetraazacyclotetradecane. The calculations have indicated that bond formation between oxygen and carbon atom of the 1,4-pentadiene anion where methylene-proton is removed, occurs in the presence of the FeIII-(cyclam) complex, giving the hydroperoxy derivative of the 1,4-pentadiene. Based on these results it seems quite reasonable to assume that deprotonation of the methylene proton should be a trigger for the peroxidation of the 1,4-pentadiene moiety and the electron transfer reaction between iron(III) atom and the substrate is unnecessary in the lipoxygenases.

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DOI: http://dx.doi.org/10.5539/ijc.v4n4p1

International Journal of Chemistry   ISSN 1916-9698 (Print)   ISSN 1916-9701 (Online)

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