Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist

Pregnane X receptor (PXR) is a nuclear receptor with an essential role in regulating drug metabolism genes. While the mechanism of action for ligand-mediated PXR agonism is well-examined, its ligand-mediated inhibition or antagonism is poorly understood. Here we employ microsecond timescale all-atom...

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Detalles Bibliográficos
Autores principales: Rashidian, Azam, Mustonen, Enni-Kaisa, Kronenberger, Thales, Schwab, Matthias, Burk, Oliver, Laufer, Stefan A., Pantsar, Tatu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Research Network of Computational and Structural Biotechnology 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9218138/
https://www.ncbi.nlm.nih.gov/pubmed/35782743
http://dx.doi.org/10.1016/j.csbj.2022.06.020

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