Electronic structure calculations toward new potentially AChE inhibitors

• Autor(a) principal: Paula, Alexandre Adriano Neves de
• Data de Publicação: 2007
• Outros Autores: Martins, João Batista Lopes, Gargano, Ricardo, Santos, Maria Lucilia dos, Romeiro, Luiz Antônio Soares
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UCB
• Texto Completo: http://twingo.ucb.br:8080/jspui/handle/10869/495; https://repositorio.ucb.br:9443/jspui/handle/123456789/7779
• topic: Anacardium occidentale; AChE Inhibitors; Molecular modelling

The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl,N,N-dimethylcarbamoyl,N,N-dimethylamine, N,N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N,N-dimethylcarbamoyl, N,N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.