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Eur J Med Chem. 2009 Sep;44(9):3754-9. doi: 10.1016/j.ejmech.2009.03.045. Epub 2009 Apr 16.

New potential AChE inhibitor candidates.

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1
Instituto de Física, Universidade Brasília, CP04455, Brasília, DF, CEP 70919-970, Brazil. anevesfisica@yahoo.com.br

Abstract

We have theoretically studied new potential candidates of acetylcholinesterase (AChE) inhibitors designed from cardanol, a non-isoprenoid phenolic lipid of cashew Anacardium occidentale nut-shell liquid. The electronic structure calculations of fifteen molecule derivatives from cardanol were performed using B3LYP level with 6-31G, 6-31G(d), and 6-311+G(2d,p) basis functions. For this study we used the following groups: methyl, acetyl, N,N-dimethylcarbamoyl, N,N-dimethylamine, N,N-diethylamine, piperidine, pyrrolidine, and N,N-methylbenzylamine. Among the proposed compounds we identified that the structures with substitution by N,N-dimethycarbamoyl, N,N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine, and represent possible AChE inhibitors against Alzheimer disease.

PMID:
19446931
DOI:
10.1016/j.ejmech.2009.03.045
[Indexed for MEDLINE]
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