New potential AChE inhibitor candidates

• Autor(a) principal: Paula, Alexandre Adriano Neves de
• Data de Publicação: 2009
• Outros Autores: Martins, João Batista Lopes, Santos, Maria Lucilia dos, Nascente, Luciana de Camargo, Romeiro, Luiz Antônio Soares, Areas, Tatiana de Faria Miranda Albuquerque, Vieira, Karen Sanae Takehara, Gambôa, Nathália Fonseca, Castro, Newton Gonçalves de, Gargano, Ricardo
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UCB
• Texto Completo: http://twingo.ucb.br:8080/jspui/handle/10869/575; https://repositorio.ucb.br:9443/jspui/handle/123456789/7749
• topic: Acetylcholinesterase; Principal component analysis

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 þ 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.