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Detalhes da Produção
Tipo | Artigo Publicado |
Grupo | Produção Bibliográfica |
Descrição | GARGANO, Ricardo ; PAULA, Alexandre Adriano Neves de ; ROMEIRO, Luiz Ântonio Soares ; NASCIMENTO, Erica Cristina Moreno ; KIAMETIS, A. S. ; SANTOS, Maria Lucília dos ; Castro, N.G. ; NASCENTE, L. C. ; MARTINS, J. B. L.. Desenhos de Novos Compostos com Potencial Atividade Biológica. Revista processos químicos, v. 5, p. 9-24, 2011. |
Autor | Luciana de Camargo Nascente |
Ano | 2011 |
Informações Complementares
Ano do artigo | 2011 |
Descricão e Informacões Adicionais | In this work, we have studied new potential candidates of acetylcholinesterase (AChE) inhibitors designed from cardanol, a non-isoprenoid phenolic lipid of cashew Anacardium occidentale nut-shell liquid. From electronic structure calculations, we investigated fteen molecules derivative from cardanol (PEM2) with the methyl, acetyl, O-(N,N-dimethylcarbamoyl), N,N-dimethylamine, N,Ndiethylamine, piperidine, pyrrolidine, and N,N-methylbenzylamine substitute groups. Electronic properties such as energies (HOMO, LUMO, HOMO-1, LUMO+1 and derivatives) and charge distributions (charge of aromatic ring, charge of C11, charge of O56, and charge of nitrogen), were performed using both Restricted-Hartree-Fock and B3LYP methods with the following basis sets: 6-31G, 6-31G(d),6-31+G(d),6-311G(d,p) 6-311G(2d,p) and 6-311+G(2d,p). The obtained results show that PEM2 derivatives (formed with acetyl, O-(N,N-dimethylcarbamoyl), N,N-dimethylamine and pyrrolidine groups) are the structures that were better correlated to and represent possible AChE inhibitors against Alzheimer disease. |
Divulgacão Científica | NAO |
Idioma | Português |
ISSN | 19818521 |
Meio de Divulgação | IMPRESSO |
Natureza | COMPLETO |
Página Final | 24 |
Página Inicial | 9 |
Relevância | NAO |
Série | 10 |
Título do Artigo | Desenhos de Novos Compostos com Potencial Atividade Biológica |
Título do Períodico ou Revista | Revista processos químicos |
Volume | 5 |