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Acetylcholinesterase inhibitors: Modeling potential candidates
Author(s) -
Kiametis Alessandra S.,
Martins João B. L.,
Romeiro Luiz A. S.,
Gargano Ricardo
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24341
Subject(s) - acetylcholinesterase , aché , donepezil , acetylcholine , chemistry , dementia , galantamine , enzyme , pharmacology , biochemistry , stereochemistry , disease , medicine
Alzheimer's disease is the leading cause of dementia for elderly people. The main active therapeutic is supported on the increased levels of acetylcholine in the synaptic cleft, based on reversible inhibition of the acetylcholinesterase (AChE) enzyme. This article aims to propose possible inhibitor candidates for AChE, designed from nonisoprenoid lipids of cashew ( Anacardium occidentale ), and based on several electronic properties. These electronic properties were obtained through B3LYP/6‐311+G(2d,p) calculation level. Principal component analysis reveals that from the set of studied molecular structures a small group is correlated with donepezil, a drug with known biological activity. © 2012 Wiley Periodicals, Inc.