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Búsqueda de arquitecturas de host mejoradas: aplicación de diseño basado en la estructura de novo y métodos de
Benjamin P Hay1, Alexander A Oliferenko, Jamal Uddin
1Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. ben.hay@pnl.gov
Journal of the American Chemical Society
|December 1, 2005
Resumen
Este estudio introduce un método computacional para diseñar mejores arquitecturas de host utilizando herramientas de diseño asistido por computadora. Los bloques de construcción optimizados mejoran significativamente la afinidad de unión catiónica en huéspedes macrocíclicos.
Área de la Ciencia:
- Química computacional es la química computacional.
- Se trata de una química supramolecular.
- Ciencia de los materiales ciencia de los materiales.
Sus antecedentes:
- El diseño de moléculas huésped con propiedades de unión específicas es crucial para diversas aplicaciones.
- Los sitios alifáticos de unión al éter oxígeno son importantes para el reconocimiento de cationes.
Objetivo del estudio:
- Presentar un enfoque computacional para el diseño deliberado de arquitecturas de host mejoradas.
- Para demostrar la aplicación de este enfoque a huéspedes catiónicos con múltiples sitios alifáticos de unión al oxígeno del éter.
Principales métodos:
- Utilizado software de diseño asistido por computadora (CAD) para el diseño de la arquitectura host.
- Interfazó de novo el software de construcción de moléculas (HostDesigner) con el software de mecánica molecular (GMMX).
- Generó y examinó millones de posibles estructuras de bloques de construcción de datos bidentarios.
Principales resultados:
- El enfoque computacional permite la generación y selección de un gran número de estructuras potenciales de huéspedes.
- Se demostró que el uso de bloques de construcción altamente organizados mejora la afinidad de unión catiónica.
- Aplicó con éxito el método para designar anfitriones catiónicos con múltiples sitios alifáticos de unión al oxígeno del éter.
Conclusiones:
- Una estrategia computacional facilita el diseño racional de arquitecturas avanzadas de host.
- La herramienta desarrollada (HostDesigner con interfaz con GMMX) permite una exploración eficiente del espacio químico para el diseño del host.
- La organización optimizada de bloques de construcción es clave para lograr una mayor afinidad de unión catiónica en huéspedes macrocíclicos.
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