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Journal of Spectroscopy and Dynamics 2014, 4: 17
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Research Article
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Theoretical evaluation of the role of carbanion and radical molecules on the formation of firefly dioxetanone
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Luís Pinto da Silva, Joaquim C.G. Esteves da Silva
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Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal
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Abstract |
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A theoretical approach was used in order to evaluate the possible role of carbanion and radical molecules on the formation of firefly dioxetanone, from luciferyl-adenylate. Implicit solvent models were used in order to simulate the hydrophobicity of the enzymatic active site. Our calculations do not support the carbanion-based mechanism, as no factors were found that would promote the expected interaction of the luciferyl carbanion with triplet oxygen. On the contrary, our theoretical calculations do support the radical-based mechanism. This mechanism has the advantage of providing an explanation for the formation of dehydroluciferyl-adenylate, and for the interaction of a triplet molecule with a singlet one with formation of a singlet product.
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Keywords |
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Firefly dioxetanone; Firefly bioluminescence; Oxyluciferin; Luciferin oxidation; Carbanion; Free radicals
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