Molecular Dynamics Revealing a Detour-Forward Release Mechanism of Tacrine: Implication for the Specific Binding Characteristics in Butyrylcholinesterase

Molecular Dynamics Revealing a Detour-Forward Release Mechanism of Tacrine: Implication for the Specific Binding Characteristics in Butyrylcholinesterase

Butyrylcholinesterase (BChE) is a non-specific enzyme with clinical pharmacological and toxicological significance, which was a renewed interest as therapeutic target in Alzheimer's disease (AD) nowadays. Here, all-atom molecular dynamics simulations of butyrylcholinesterase with tacrine comple...

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Bibliographic Details
Main Authors: Zhiyang Zhang, Fangfang Fan, Wen Luo, Yuan Zhao, Chaojie Wang
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-08-01
Series:Frontiers in Chemistry
Subjects:
Alzheimer's disease
tacrine
butyrylcholinesterase
release mechanism molecular dynamics
MM/GBSA
umbrella sampling
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2020.00730/full

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