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La liberación de agua de alta energía como una fuerza impulsora esencial para la unión de alta afinidad de

Frank Biedermann¹, Vanya D Uzunova, Oren A Scherman

¹Melville Laboratory for Polymer Synthesis and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.

Journal of the American Chemical Society

|August 14, 2012

Resumen

La liberación de agua de alta energía de las cavidades de cucurbit[n]uril (CBn) impulsa la unión de los huéspedes. La optimización del tamaño de la cavidad equilibra la energía y el número de agua para un diseño mejorado de receptores sintéticos.

Área de la Ciencia:

Química supramolecular de las moléculas.
Química Física es la química física.
Química computacional es la química computacional.

Sus antecedentes:

Los macrociclos de Cucurbit[n]uril (CBn) son conocidos por su capacidad para enlazar huéspedes en soluciones acuosas.
El papel de las moléculas de agua encapsuladas en la afinidad de unión de los macrociclos CBn sigue siendo un área de investigación.

Objetivo del estudio:

Investigar la contribución energética de la liberación de agua de alta energía de las cavidades de CBn a la unión del huésped.
Establecer un nuevo criterio de diseño para receptores sintéticos basado en las propiedades de la cavidad y la energía del agua.

Principales métodos:

Se emplearon simulaciones de dinámica molecular (DM) para modelar las interacciones CBn-agua.
Se realizaron experimentos de calorimetría de titulación isotérmica (ITC) con invitados neutrales para validar experimentalmente los hallazgos de la simulación.

Principales resultados:

La liberación de agua de alta energía de las cavidades CBn es un factor primario que determina la afinidad de unión del huésped en el agua.
La energía de las moléculas de agua individuales disminuye con el aumento del tamaño de la cavidad CBn debido a las redes de enlace de hidrógeno mejoradas.
La energía total interna del agua aumenta con el tamaño de la cavidad debido a un mayor número de moléculas de agua.

Conclusiones:

Para la cucurbita[7]uril (CB7), los efectos de contrarrestar la energía del agua y el número conducen a una ganancia de energía máxima al expulsar el agua por completo.
La optimización del tamaño de las cavidades y bolsas de unión, teniendo en cuenta tanto la energía como el número de moléculas internas de agua, es un principio de diseño clave para los nuevos receptores sintéticos acuosos.

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