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Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis
A-484954 is a known eEF2K inhibitor with submicromolar IC(50) potency. However, the binding mechanism and the crystal structure of the kinase remains unknown. Here, we employ a homology eEF2K model, docking and alchemical free energy simulations to probe the binding mechanism of eEF2K, and in turn,...
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| Publicado no: | Front Mol Biosci |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Frontiers Media S.A.
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4429643/ https://ncbi.nlm.nih.gov/pubmed/25988177 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2015.00009 |
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