Descripción físico-química teórica y computacional de los complejos enzima-ligando de la proteína bromelina reportada mediante difracción de Rayos X

Palabras clave: Bromelina, cristalografía, enzima-ligando, físico-química, proteína, Rayos X


El estudio teórico computacional aborda la descripción de los complejos enzima-ligando obtenidos mediante el método de difracción de Rayos X. El propósito de este estudio es analizar a la enzima bromelina aplicando de la química computacional, a través de cribados virtuales consecutivos en la plataforma del RCSB PDB hasta llegar al cristal de mejor calidad reportada. La descripción física de la obtención de coordenadas tridimensionales a través del modelo de difracción de Rayos X, y la aplicación de la química teórica y computacional para describir la proteína cuaternaria reportada con sus cadenas, ligandos asociados, y moléculas de agua estructural. Se determinó que el complejo cristalino ID PDB: 6YCB es el que posee la mejor resolución, comparándola con respecto a la proteína en criogenia que minimiza sus vibraciones estructurales.


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Cómo citar
Santana Romo, F., Morales Ortíz, M., Carreño Otero, A., Vizuete Fiallos, G., & Peñaherrera Veintimilla, J. (2024). Descripción físico-química teórica y computacional de los complejos enzima-ligando de la proteína bromelina reportada mediante difracción de Rayos X. Revista De Investigación Talentos, 11(1), 1-14.