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La selección conformacional como el mecanismo de unión del huésped en un huésped supramolecular flexible

Cynthia M Hong¹, David M Kaphan¹, Robert G Bergman¹

¹Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California , Berkeley, California 94720, United States.

Journal of the American Chemical Society

|June 6, 2017

Resumen

Este estudio revela un nuevo huésped enzimático que utiliza la selección conformacional, no el ajuste inducido, para la encapsulación de huéspedes. Este sistema supramolecular

Área de la Ciencia:

Química supramolecular
Química biomimética
La cinética química

Sus antecedentes:

Los sitios activos de la enzima crean microambientes para la catálisis.
Los huéspedes supramoleculares pueden imitar las funciones de las enzimas.
La comprensión de la dinámica anfitrión-invitado es crucial para el diseño del catalizador.

Objetivo del estudio:

Investigar los mecanismos de encapsulación huésped-huésped en un nuevo huésped metal-ligando.
Observe la selección conformacional en un sistema supramolecular.
Informar el diseño de los catalizadores autoensamblados.

Principales métodos:

Síntesis de un ligando simétrico C3 y un huésped Ga4L4.
Espectroscopia de RMN de temperatura variable de una hora.
Análisis cinético de la encapsulación huésped-huésped y la isomerización.

Principales resultados:

El anfitrión Ga4L4 se autoensambla en simetría S4 e isomeriza a simetría T para el alojamiento de invitados.
La recuperación selectiva de inversión 1H de RMN reveló dinámicas de autointercambio de huésped y huésped.
La concentración del huésped inhibió la relajación del huésped, lo que indica una selección conformacional.

Conclusiones:

El estudio demuestra por primera vez la selección conformacional en un sistema supramolecular.
El huésped enzimimético proporciona información sobre los procesos biofísicos y enzimáticos.
Los hallazgos sirven de guía para el desarrollo de catalizadores de microambiente eficientes.

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