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- W2079826580 abstract "Extracellular signal-regulated kinase 8 (ERK8) has been already implicated in cell transformation and in the protection of genomic integrity and, therefore, proposed as a novel potential therapeutic target for cancer. In the absence of a crystal structure, we developed a three-dimensional model for its kinase domain. To validate our model we applied a structure-based virtual screening protocol consisting of pharmacophore screening and molecular docking. Experimental characterization of the hit compounds confirmed that a high percentage of the identified scaffolds was able to inhibit ERK8. We also confirmed an ATP competitive mechanism of action for the two best-performing molecules. Ultimately, we identified an ERK8 drug-resistant gatekeeper mutant that corroborated the predicted molecular binding mode, confirming the reliability of the generated structure. We expect that our model will be a valuable tool for the development of specific ERK8 kinase inhibitors." @default.
- W2079826580 created "2016-06-24" @default.
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- W2079826580 date "2013-01-11" @default.
- W2079826580 modified "2023-09-27" @default.
- W2079826580 title "Structure Prediction and Validation of the ERK8 Kinase Domain" @default.
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- W2079826580 doi "https://doi.org/10.1371/journal.pone.0052011" @default.
- W2079826580 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3543423" @default.
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