Acetylcholinesterase inhibitors: Modeling potential candidates |
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| Authors: | Alessandra S. Kiametis João B. L. Martins Luiz A. S. Romeiro Ricardo Gargano |
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| Affiliation: | 1. Institute of Physics, University of Brasília, CP04455, Brasília, DF, CEP 70919‐970, Brazil;2. Institute of Chemistry, University of Brasília, CP04478, Brasília, DF, CEP 70910‐900, Brazil;3. Department of Pharmacy, University of Brasília, CP04455, Brasília, DF, CEP 70919‐970, Brazil |
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| Abstract: | 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. |
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| Keywords: | Alzheimer's disease acetylcholinesterase enzyme electronic structure principal component analysis donepezil drug |
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