Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors – An insight into the atomistic mechanisms of their antioxidant potential

Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors – An insight into the atomistic mechanisms of their antioxidant potential

Inhibitors of Keap1 would disrupt the covalent interaction between Keap1 and Nrf2 to unleash Nrf2 transcriptional machinery that orchestrates its cellular antioxidant, cytoprotective and detoxification processes thereby, protecting the cells against oxidative stress mediated diseases. In this in sil...

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Bibliographic Details
Main Authors: Temitope Isaac Adelusi, Misbaudeen Abdul-Hammed, Mukhtar Oluwaseun Idris, Qudus Kehinde Oyedele, Ibrahim Olaide Adedotun
Format: Article
Language:English
Published: Elsevier 2021-06-01
Series:Heliyon
Subjects:
Molecular dynamics
Molecular docking
Density functional theory
Keap1
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021014201

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