Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction

Free energy perturbation theory, in combination with enhanced sampling of protein–ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction.

Detalles Bibliográficos
Autores principales: Cole, Daniel J., Janecek, Matej, Stokes, Jamie E., Rossmann, Maxim, Faver, John C., McKenzie, Grahame J., Venkitaraman, Ashok R., Hyvönen, Marko, Spring, David R., Huggins, David J., Jorgensen, William L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5591577/
https://www.ncbi.nlm.nih.gov/pubmed/28787041
http://dx.doi.org/10.1039/c7cc05379g
Descripción
Sumario:Free energy perturbation theory, in combination with enhanced sampling of protein–ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase–TPX2 protein–protein interaction.

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