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Maurizio Bruschi¹, Claudio Greco, Luca Bertini

¹Department of Environmental Science, University of Milano-Bicocca, Piazza della Scienza 1, 20126 Milan, Italy. maurizio.bruschi@unimib.it

Journal of the American Chemical Society

|March 23, 2010

Resumen

Los ligandos de cianuro en las [FeFe]-hidrogenasas ajustan con precisión las propiedades del sitio activo de la enzima. Los catalizadores bioinspirados pueden imitar estas características utilizando ligandos de fosfina, mejorando la producción de hidrógeno.

Área de la Ciencia:

La bioquímica es la bioquímica.
Química bioorgánica Química bioorgánica.
Química computacional es la química computacional.

Sus antecedentes:

Las [FeFe]-hidrogenasas son metalloenzimas cruciales para la evolución del H2O.
Su sitio activo, el grupo H, contiene grupos de hierro-azufre y ligandos únicos de cianuro (CN-) y carbonilo (CO).
Se sabe que los ligandos de cianuro aumentan la basicidad del cúmulo H.

Objetivo del estudio:

Para investigar las funciones electrónicas y redox sutiles de los ligandos de cianuro en los sitios activos de la [FeFe]-hidrogenasa.
Explorar estrategias para diseñar electrocatalizadores bioinspirados que replicen las propiedades funcionales del clúster H nativo.

Principales métodos:

Se realizaron cálculos de Mecánica Cuántica/Mecánica Molecular (QM/MM) en modelos de todos los átomos.
La enzima estudiada fue de Desulfovibrio desulfuricans.

Principales resultados:

Los ligandos de cianuro ajustan críticamente las propiedades electrónicas y redox del cúmulo H.
Estos ligandos influyen en la regioquímica de la protonación y la transferencia de electrones entre los subcúmulos binucleares y tetranucleares.
Los grupos hexanucleares bioinspirados con ligandos de fosfina pueden restaurar las características electrónicas y redox del grupo H de tipo salvaje.

Conclusiones:

Los ligandos de cianuro juegan un papel más sofisticado que simplemente aumentar la basicidad en las [FeFe]-hidrogenasas.
Los hallazgos proporcionan información para el desarrollo de electrocatalizadores eficientes de producción de hidrógeno bioinspirados que incorporan propiedades electrónicas esenciales.

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