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Detalhes da Produção
| Tipo | Artigo Publicado |
| Grupo | Produção Bibliográfica |
| Descrição | de Paula, A.A.N. ; Martins, J.B.L. ; Gargano, R. ; dos Santos, M.L. ; Romeiro, L.A.S.. Electronic structure calculations toward new potentially AChE inhibitors. Chemical Physics Letters, v. 446, p. 304-308, 2007. |
| Autor | Luiz Antonio Soares Romeiro |
| Ano | 2007 |
Informações Complementares
| Ano do artigo | 2007 |
| Descricão e Informacões Adicionais | 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 ivastigmine indicating possible activity. |
| Descricão e Informacões Adicionais(en) | 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 ivastigmine indicating possible activity. |
| Divulgacão Científica | NAO |
| DOI | 10.1016/j.cplett.2007.08.055 |
| Homepage do Trabalho | [http://www.elsevier.com/locate/cplett] |
| Idioma | Inglês |
| ISSN | 00092614 |
| Meio de Divulgação | MEIO_DIGITAL |
| Natureza | COMPLETO |
| Página Final | 308 |
| Página Inicial | 304 |
| Relevância | NAO |
| Título do Artigo | Electronic structure calculations toward new potentially AChE inhibitors |
| Título do Artigo(en) | Electronic structure calculations toward new potentially AChE inhibitors |
| Título do Períodico ou Revista | Chemical Physics Letters |
| Volume | 446 |