Febrifugine derivative antimalarial activity: quantum mechanical predictors
Autor(a) principal: | |
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Data de Publicação: | 2008 |
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Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Revista do Instituto de Medicina Tropical de São Paulo |
Texto Completo: | https://www.revistas.usp.br/rimtsp/article/view/31142 |
Resumo: | Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success. |
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Febrifugine derivative antimalarial activity: quantum mechanical predictors Descritores da atividade antimalarial de derivados de febrifugina obtidos via mecânica qüântica MalariaFebrifugineMolecular ModelingElectronic Structure Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success. O desenvolvimento de linhagens resistentes de Plasmodium falciparum tem encorajado a busca por novas drogas antimalariais. A febrifugina é uma substância natural com alta atividade contra o P. falciparum que apresenta propriedade emética e toxicidade para o fígado tal que não permitem o seu uso clínico. A busca por análogos que possam ter uma performance clínica melhor é um tema de pesquisa atual. Nosso objetivo é investigar a estrutura eletrônica teórica de uma família de derivados da febrifugina empregando cálculos semi-empíricos de orbitais moleculares, procurando por índices eletrônicos que possam ajudar a modelar novos derivados mais eficientes. Os resultados teóricos mostram que para as moléculas mais seletivas existe um agrupamento dos valores de determinados índices em intervalos bem definidos. O modelo proposto para se obter alta seletividade foi testado com sucesso. Universidade de São Paulo. Instituto de Medicina Tropical de São Paulo2008-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://www.revistas.usp.br/rimtsp/article/view/31142Revista do Instituto de Medicina Tropical de São Paulo; Vol. 50 No. 1 (2008); 21-24 Revista do Instituto de Medicina Tropical de São Paulo; Vol. 50 Núm. 1 (2008); 21-24 Revista do Instituto de Medicina Tropical de São Paulo; v. 50 n. 1 (2008); 21-24 1678-99460036-4665reponame:Revista do Instituto de Medicina Tropical de São Pauloinstname:Instituto de Medicina Tropical (IMT)instacron:IMTenghttps://www.revistas.usp.br/rimtsp/article/view/31142/33026Copyright (c) 2018 Revista do Instituto de Medicina Tropical de São Pauloinfo:eu-repo/semantics/openAccessAutreto, Pedro Alves da SilvaLavarda, Francisco Carlos2012-07-07T19:06:22Zoai:revistas.usp.br:article/31142Revistahttp://www.revistas.usp.br/rimtsp/indexPUBhttps://www.revistas.usp.br/rimtsp/oai||revimtsp@usp.br1678-99460036-4665opendoar:2022-12-13T16:51:50.194776Revista do Instituto de Medicina Tropical de São Paulo - Instituto de Medicina Tropical (IMT)true |
dc.title.none.fl_str_mv |
Febrifugine derivative antimalarial activity: quantum mechanical predictors Descritores da atividade antimalarial de derivados de febrifugina obtidos via mecânica qüântica |
title |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
spellingShingle |
Febrifugine derivative antimalarial activity: quantum mechanical predictors Autreto, Pedro Alves da Silva Malaria Febrifugine Molecular Modeling Electronic Structure |
title_short |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
title_full |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
title_fullStr |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
title_full_unstemmed |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
title_sort |
Febrifugine derivative antimalarial activity: quantum mechanical predictors |
author |
Autreto, Pedro Alves da Silva |
author_facet |
Autreto, Pedro Alves da Silva Lavarda, Francisco Carlos |
author_role |
author |
author2 |
Lavarda, Francisco Carlos |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Autreto, Pedro Alves da Silva Lavarda, Francisco Carlos |
dc.subject.por.fl_str_mv |
Malaria Febrifugine Molecular Modeling Electronic Structure |
topic |
Malaria Febrifugine Molecular Modeling Electronic Structure |
description |
Plasmodium falciparum resistant strain development has encouraged the search for new antimalarial drugs. Febrifugine is a natural substance with high activity against P. falciparum presenting strong emetic property and liver toxicity, which prevent it from being used as a clinical drug. The search for analogues that could have a better clinical performance is a current topic. We aim to investigate the theoretical electronic structure by means of febrifugine derivative family semi-empirical molecular orbital calculations, seeking the electronic indexes that could help the design of new efficient derivatives. The theoretical results show there is a clustering in well-defined ranges of several electronic indexes of the most selective molecules. The model proposed for achieving high selectivity was tested with success. |
publishDate |
2008 |
dc.date.none.fl_str_mv |
2008-02-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://www.revistas.usp.br/rimtsp/article/view/31142 |
url |
https://www.revistas.usp.br/rimtsp/article/view/31142 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://www.revistas.usp.br/rimtsp/article/view/31142/33026 |
dc.rights.driver.fl_str_mv |
Copyright (c) 2018 Revista do Instituto de Medicina Tropical de São Paulo info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Copyright (c) 2018 Revista do Instituto de Medicina Tropical de São Paulo |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade de São Paulo. Instituto de Medicina Tropical de São Paulo |
publisher.none.fl_str_mv |
Universidade de São Paulo. Instituto de Medicina Tropical de São Paulo |
dc.source.none.fl_str_mv |
Revista do Instituto de Medicina Tropical de São Paulo; Vol. 50 No. 1 (2008); 21-24 Revista do Instituto de Medicina Tropical de São Paulo; Vol. 50 Núm. 1 (2008); 21-24 Revista do Instituto de Medicina Tropical de São Paulo; v. 50 n. 1 (2008); 21-24 1678-9946 0036-4665 reponame:Revista do Instituto de Medicina Tropical de São Paulo instname:Instituto de Medicina Tropical (IMT) instacron:IMT |
instname_str |
Instituto de Medicina Tropical (IMT) |
instacron_str |
IMT |
institution |
IMT |
reponame_str |
Revista do Instituto de Medicina Tropical de São Paulo |
collection |
Revista do Instituto de Medicina Tropical de São Paulo |
repository.name.fl_str_mv |
Revista do Instituto de Medicina Tropical de São Paulo - Instituto de Medicina Tropical (IMT) |
repository.mail.fl_str_mv |
||revimtsp@usp.br |
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1798951646800117760 |