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2021, Número 3

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Biotecnol Apl 2021; 38 (3)


Plataforma integrada de acoplamiento molecular para el cribado virtual de compuestos bioactivos

Naranjo FD, Izquierdo AL, Calero RR, Hernández AL, Bouza FJ, Barreto GDE, Valiente PA, Carrillo CHA, Pascutti PG

Idioma: Ingles.
Referencias bibliográficas: 33
Paginas: 3211-3217
Archivo PDF: 1225.44 Kb.


RESUMEN

El diseño de fármacos asistido por computadora utiliza herramientas de la química computacional para descubrir, mejorar o estudiar los medicamentos relacionados con las moléculas biológicamente activas. Aquí desarrollamos una plataforma de acoplamiento molecular integrada y distribuida (MODIP) para el cribado virtual de compuestos bioactivos. MODIP es una aplicación de servidor web, que descarga y prepara los compuestos de la base de datos PubChem BioAssay en un formato adecuado para el acoplamiento molecular con el programa Autodock vina. La plataforma es capaz de examinar en paralelo los receptores quimioterapéuticos y sus blancos moleculares no específicos. MODIP se puede ejecutar localmente y es adaptable para ejecutar otros programas de acoplamiento público y bases de datos químicas.


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