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,...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Qiantao, Edupuganti, Ramakrishna, Tavares, Clint D. J., Dalby, Kevin N., Ren, Pengyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2015
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4429643/
https://www.ncbi.nlm.nih.gov/pubmed/25988177
http://dx.doi.org/10.3389/fmolb.2015.00009

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4429643/
https://www.ncbi.nlm.nih.gov/pubmed/25988177
http://dx.doi.org/10.3389/fmolb.2015.00009

Ejemplares similares