Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000300580 |
Resumo: | For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi‑empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays. |
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Nano-Detoxification of Organophosphate Agents by PAMAM Derivativespolyamidoamine (PAMAM)azinphos-methyl (AZM)methamidophos (MMP)pesticidesacetylcholinesterase activity (AChE)semi-empirical calculationsFor the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi‑empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.Sociedade Brasileira de Química2015-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000300580Journal of the Brazilian Chemical Society v.26 n.3 2015reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20150013info:eu-repo/semantics/openAccessDurán-Lara,Esteban F.Ávila-Salas,FabianGalaz,SebastianJohn,AmalrajMaricán,AdolfoGutiérrez,MargaritaNachtigall,Fabiane M.Gonzalez-Nilo,Fernando D.Santos,Leonardo S.eng2017-11-09T00:00:00Zoai:scielo:S0103-50532015000300580Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2017-11-09T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
title |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
spellingShingle |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives Durán-Lara,Esteban F. polyamidoamine (PAMAM) azinphos-methyl (AZM) methamidophos (MMP) pesticides acetylcholinesterase activity (AChE) semi-empirical calculations |
title_short |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
title_full |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
title_fullStr |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
title_full_unstemmed |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
title_sort |
Nano-Detoxification of Organophosphate Agents by PAMAM Derivatives |
author |
Durán-Lara,Esteban F. |
author_facet |
Durán-Lara,Esteban F. Ávila-Salas,Fabian Galaz,Sebastian John,Amalraj Maricán,Adolfo Gutiérrez,Margarita Nachtigall,Fabiane M. Gonzalez-Nilo,Fernando D. Santos,Leonardo S. |
author_role |
author |
author2 |
Ávila-Salas,Fabian Galaz,Sebastian John,Amalraj Maricán,Adolfo Gutiérrez,Margarita Nachtigall,Fabiane M. Gonzalez-Nilo,Fernando D. Santos,Leonardo S. |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Durán-Lara,Esteban F. Ávila-Salas,Fabian Galaz,Sebastian John,Amalraj Maricán,Adolfo Gutiérrez,Margarita Nachtigall,Fabiane M. Gonzalez-Nilo,Fernando D. Santos,Leonardo S. |
dc.subject.por.fl_str_mv |
polyamidoamine (PAMAM) azinphos-methyl (AZM) methamidophos (MMP) pesticides acetylcholinesterase activity (AChE) semi-empirical calculations |
topic |
polyamidoamine (PAMAM) azinphos-methyl (AZM) methamidophos (MMP) pesticides acetylcholinesterase activity (AChE) semi-empirical calculations |
description |
For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi‑empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-03-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000300580 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532015000300580 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0103-5053.20150013 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.26 n.3 2015 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318177011630080 |