Métodos computacionales para estimar la afinidad de un complejo ligando-receptor
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Palabras clave

Farmacología
Energía libre de unión
Dinámica molecular
MMPBSA
Acoplamiento molecular

Cómo citar

Bello Ramírez, M. (2023). Métodos computacionales para estimar la afinidad de un complejo ligando-receptor. Revista Latinoamericana De Difusión Científica, 5(8), 27-46. https://doi.org/10.38186/difcie.58.03

Resumen

A la fecha se han empleado diferentes métodos basados en la estructura para cuantificar las interacciones receptor-ligando, y a partir de estas predecir la energía libre de asociación que proporcionara un estimado de la afinidad de un compuesto por una diana terapéutica. Entre estos métodos está el acoplamiento molecular y las simulaciones de dinámica molecular en conjunto con métodos de cálculo de energía libre de asociación. El acoplamiento molecular, aunque tiene un alto potencial selectivo posee un éxito limitado en la precisión de la estimación de la energía de solvatación y consideración de cambios en la entropía conformacional. Por lo tanto, se ha recurrido a técnicas computacionales más eficientes que predicen la energía libre de unión de una manera más precisa, como lo son los métodos que combinan mecánica molecular con métodos de cálculo de energía. En este contexto, los métodos MMPBSA y MMGBSA permiten predecir la energía libre de unión usando mecánica molecular y modelos continuos de solvatación implícita. Estas técnicas han facilitado la identificación de diferentes compuestos con alta afinidad por una diana farmacológica. En este artículo científico describiremos las bases fundamentales de los métodos MMPBSA y MMGBSA, así como algunos avances relacionados con el empleo de ambos métodos.

https://doi.org/10.38186/difcie.58.03
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