Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques

In this study, we investigate the atomistic details of Keap1-Nrf2 inhibitors by in-depth modeling techniques, including molecular dynamics (MD) simulations, and the path-based free energy method of umbrella sampling (US). The protein–protein interaction (PPI) of Keap1-Nrf2 is implicated in several n...

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Detalles Bibliográficos
Autores principales: Londhe, Ashwini Machhindra, Gadhe, Changdev Gorakshnath, Lim, Sang Min, Pae, Ae Nim
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6891428/
https://www.ncbi.nlm.nih.gov/pubmed/31726716
http://dx.doi.org/10.3390/molecules24224085

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