Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
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ABSTRACT:
SUBMITTER: Cole DJ
PROVIDER: S-EPMC5591577 | biostudies-literature | 2017 Aug
REPOSITORIES: biostudies-literature
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Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Cole Daniel J DJ Janecek Matej M Stokes Jamie E JE Rossmann Maxim M Faver John C JC McKenzie Grahame J GJ Venkitaraman Ashok R AR Hyvönen Marko M Spring David R DR Huggins David J DJ Jorgensen William L WL
Chemical communications (Cambridge, England) 20170801 67
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. ...[more]
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