Journal
MOLECULES
Volume 28, Issue 3, Pages -Publisher
MDPI
DOI: 10.3390/molecules28031084
Keywords
acetylocholinesterase; Alzheimer's disease; AChE inhibitors; molecular docking; simulation techniques; peripheral anionic site; catalytic active site
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This review focuses on the discovery of acetylcholinesterase inhibitors using computer-based modeling and simulation techniques, as well as the physicochemical requirements for designing potential inhibitors.
Alzheimer's disease (AD), a neurodegenerative brain disorder that affects millions of people worldwide, is characterized by memory loss and cognitive decline. Low levels of acetylcholine and abnormal levels of beta-amyloid, T protein aggregation, inflammation, and oxidative stress, have been associated with AD, and therefore, research has been oriented towards the cholinergic system and primarily on acetylcholinesterase (AChE) inhibitors. In this review, we are focusing on the discovery of AChE inhibitors using computer-based modeling and simulation techniques, covering the recent literature from 2018-2022. More specifically, the review discusses the structures of novel, potent acetylcholinesterase inhibitors and their binding mode to AChE, as well as the physicochemical requirements for the design of potential AChE inhibitors.
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