Electronic structure calculations toward new potentially AChE inhibitors
Autor(a) principal: | |
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Data de Publicação: | 2007 |
Outros Autores: | , , , |
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 |
Resumo: | 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. |
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Paula, Alexandre Adriano Neves deMartins, João Batista LopesGargano, RicardoSantos, Maria Lucilia dosRomeiro, Luiz Antônio Soares2016-10-10T03:52:38Z2016-10-10T03:52:38Z2007-08-22PAULA, Alexandre Adriano Neves de et al. Electronic structure calculations toward new potentially AChE inhibitors. Chemical Physics Letters, v. 446, p. 304-308, 2007.00092614http://twingo.ucb.br:8080/jspui/handle/10869/495https://repositorio.ucb.br:9443/jspui/handle/123456789/7779The 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.Made available in DSpace on 2016-10-10T03:52:38Z (GMT). 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dc.title.pt_BR.fl_str_mv |
Electronic structure calculations toward new potentially AChE inhibitors |
title |
Electronic structure calculations toward new potentially AChE inhibitors |
spellingShingle |
Electronic structure calculations toward new potentially AChE inhibitors Paula, Alexandre Adriano Neves de Anacardium occidentale AChE Inhibitors Molecular modelling |
title_short |
Electronic structure calculations toward new potentially AChE inhibitors |
title_full |
Electronic structure calculations toward new potentially AChE inhibitors |
title_fullStr |
Electronic structure calculations toward new potentially AChE inhibitors |
title_full_unstemmed |
Electronic structure calculations toward new potentially AChE inhibitors |
title_sort |
Electronic structure calculations toward new potentially AChE inhibitors |
author |
Paula, Alexandre Adriano Neves de |
author_facet |
Paula, Alexandre Adriano Neves de Martins, João Batista Lopes Gargano, Ricardo Santos, Maria Lucilia dos Romeiro, Luiz Antônio Soares |
author_role |
author |
author2 |
Martins, João Batista Lopes Gargano, Ricardo Santos, Maria Lucilia dos Romeiro, Luiz Antônio Soares |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Paula, Alexandre Adriano Neves de Martins, João Batista Lopes Gargano, Ricardo Santos, Maria Lucilia dos Romeiro, Luiz Antônio Soares |
dc.subject.por.fl_str_mv |
Anacardium occidentale AChE Inhibitors Molecular modelling |
topic |
Anacardium occidentale AChE Inhibitors Molecular modelling |
dc.description.abstract.por.fl_txt_mv |
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. |
dc.description.version.pt_BR.fl_txt_mv |
Sim |
dc.description.status.pt_BR.fl_txt_mv |
Publicado |
description |
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. |
publishDate |
2007 |
dc.date.issued.fl_str_mv |
2007-08-22 |
dc.date.accessioned.fl_str_mv |
2016-10-10T03:52:38Z |
dc.date.available.fl_str_mv |
2016-10-10T03:52:38Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
status_str |
publishedVersion |
format |
article |
dc.identifier.citation.fl_str_mv |
PAULA, Alexandre Adriano Neves de et al. Electronic structure calculations toward new potentially AChE inhibitors. Chemical Physics Letters, v. 446, p. 304-308, 2007. |
dc.identifier.uri.fl_str_mv |
http://twingo.ucb.br:8080/jspui/handle/10869/495 https://repositorio.ucb.br:9443/jspui/handle/123456789/7779 |
dc.identifier.issn.none.fl_str_mv |
00092614 |
identifier_str_mv |
PAULA, Alexandre Adriano Neves de et al. Electronic structure calculations toward new potentially AChE inhibitors. Chemical Physics Letters, v. 446, p. 304-308, 2007. 00092614 |
url |
http://twingo.ucb.br:8080/jspui/handle/10869/495 https://repositorio.ucb.br:9443/jspui/handle/123456789/7779 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.publisherversion.pt_BR.fl_str_mv |
http://www.sciencedirect.com/science?_ob=MiamiImageURL&_cid=271350&_user=1925346&_pii=S0009261407011438&_check=y&_origin=&_coverDate=04-Oct-2007&view=c&wchp=dGLbVlB-zSkWz&md5=bd12d465d8bf8b66dd3e14886ce5ef67/1-s2.0-S0009261407011438-main.pdf |
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Restrito UCB info:eu-repo/semantics/openAccess |
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openAccess |
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