Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae
Autor(a) principal: | |
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Data de Publicação: | 2013 |
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=S0103-50532013000300015 |
Resumo: | Mosquitoes are responsible for conveying various diseases caused by viruses, parasites and helminthes. Considering the cost and complexity of the treatment of these diseases, the use of repellents for protection from the mosquito vectors becomes an interesting alternative. In the present work, docking and molecular dynamics (MD) studies were performed on potential ligands to the odorant binding protein of the mosquito Anopheles gambiae (AgOBP1), the main vector of malaria. The binding modes on AgOBP1 of molecules with known attractive activities and the main components of the oil of indian clove (Syzygium aromaticum) with potential repellent activities were compared to the known repellent N,N-diethyl-3-methylbenzamide (DEET). Results suggest the eugenyl acetate as a better repellent than DEET and also reveal the main features of the binding site of AgOBP1 important to the design of new and more efficient repellents. |
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Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiaerepellent activitydocking studiesmolecular dynamic studiesDEETeugenyl acetateMosquitoes are responsible for conveying various diseases caused by viruses, parasites and helminthes. Considering the cost and complexity of the treatment of these diseases, the use of repellents for protection from the mosquito vectors becomes an interesting alternative. In the present work, docking and molecular dynamics (MD) studies were performed on potential ligands to the odorant binding protein of the mosquito Anopheles gambiae (AgOBP1), the main vector of malaria. The binding modes on AgOBP1 of molecules with known attractive activities and the main components of the oil of indian clove (Syzygium aromaticum) with potential repellent activities were compared to the known repellent N,N-diethyl-3-methylbenzamide (DEET). Results suggest the eugenyl acetate as a better repellent than DEET and also reveal the main features of the binding site of AgOBP1 important to the design of new and more efficient repellents.Sociedade Brasileira de Química2013-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000300015Journal of the Brazilian Chemical Society v.24 n.3 2013reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20130059info:eu-repo/semantics/openAccessAffonso,Raphael da S.Guimarães,Ana P.Oliveira,Aline A.Slana,Glaucia B. C.França,Tanos C. C.eng2013-05-24T00:00:00Zoai:scielo:S0103-50532013000300015Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2013-05-24T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
title |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
spellingShingle |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae Affonso,Raphael da S. repellent activity docking studies molecular dynamic studies DEET eugenyl acetate |
title_short |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
title_full |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
title_fullStr |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
title_full_unstemmed |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
title_sort |
Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae |
author |
Affonso,Raphael da S. |
author_facet |
Affonso,Raphael da S. Guimarães,Ana P. Oliveira,Aline A. Slana,Glaucia B. C. França,Tanos C. C. |
author_role |
author |
author2 |
Guimarães,Ana P. Oliveira,Aline A. Slana,Glaucia B. C. França,Tanos C. C. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Affonso,Raphael da S. Guimarães,Ana P. Oliveira,Aline A. Slana,Glaucia B. C. França,Tanos C. C. |
dc.subject.por.fl_str_mv |
repellent activity docking studies molecular dynamic studies DEET eugenyl acetate |
topic |
repellent activity docking studies molecular dynamic studies DEET eugenyl acetate |
description |
Mosquitoes are responsible for conveying various diseases caused by viruses, parasites and helminthes. Considering the cost and complexity of the treatment of these diseases, the use of repellents for protection from the mosquito vectors becomes an interesting alternative. In the present work, docking and molecular dynamics (MD) studies were performed on potential ligands to the odorant binding protein of the mosquito Anopheles gambiae (AgOBP1), the main vector of malaria. The binding modes on AgOBP1 of molecules with known attractive activities and the main components of the oil of indian clove (Syzygium aromaticum) with potential repellent activities were compared to the known repellent N,N-diethyl-3-methylbenzamide (DEET). Results suggest the eugenyl acetate as a better repellent than DEET and also reveal the main features of the binding site of AgOBP1 important to the design of new and more efficient repellents. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-03-01 |
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=S0103-50532013000300015 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000300015 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0103-5053.20130059 |
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.24 n.3 2013 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_ |
1750318174795988992 |