Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis

SETD7 is associated with multiple diseases related signaling pathways. (R)-PFI-2 is the first SETD7 inhibitor with nanomolar inhibitory potency. The activity of (R)-PFI-2 is about 500 times over that of (S)-PFI-2. Understanding the mechanism behind this difference will be helpful to discovery and de...

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Detalles Bibliográficos
Autores principales: Niu, Yuzhen, Shi, Danfeng, Li, Lanlan, Guo, Jingyun, Liu, Huanxiang, Yao, Xiaojun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5394549/
https://www.ncbi.nlm.nih.gov/pubmed/28417976
http://dx.doi.org/10.1038/srep46547

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5394549/
https://www.ncbi.nlm.nih.gov/pubmed/28417976
http://dx.doi.org/10.1038/srep46547

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