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.


Full Text: PDF DOI: 10.5539/ijc.v4n4p1

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This work is licensed under a Creative Commons Attribution 3.0 License.

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

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