Oxygen Activation in Lipoxygenase Model Reaction Studied with Density Functional Theory
- Yuzo Nishida
Abstract
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:10.5539/ijc.v4n4p1
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