https://repositorio.ufjf.br/jspui/handle/ufjf/9056
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Estudo de modelagem molecular de complexos ferriprotoporfirina-IX.pdf | 421.45 kB | Adobe PDF | View/Open |
Type: | Artigo de Periódico |
Title: | Estudo de modelagem molecular de complexos ferriprotoporfirina-IX e quinolinocarbinolaminas antimaláricas: proposta de um farmacóforo |
Other Titles: | Molecular modeling study of complexes between ferriprotoporphyrin IX and antimalarial 4-quinolinecarbinolamines: a proposal of pharmacophore |
Author: | Silva, Thais Horta Álvares da Oliveira, Marcelo Tavares de Santos, Hélio Ferreira dos Oliveira, Alaíde Braga de Almeida, Wagner Batista de |
Resumo: | - |
Abstract: | Quinine and quinidine are well-known 4-quinolinecarbinolamines that exhibit antimalarial activity, but, in contrast, their epimers 9-epiquinine and 9-epiquinidine are almost inactive. Literature data are conflicting in describing the 4-quinolinecarbinolamine interaction mode with the molecular target, the ferriprotoporphyrin IX [Fe(III)PPIX]. In the present paper, a pharmacophore is proposed based on the binding of the non-aromatic nitrogen to the iron atom. The 4-quinolinecarbinolamine antimalarials were superimposed on the pharmacophore under consideration and complexes with Fe(III)PPIX were constructed. Conformational analyses of the complexes were performed applying the MM+ molecular mechanics method. The analysis of the complexes showed that the proposed ligand mode is possible although it does not explain the activity differences between epimers. A discussion of the structural aspects is also provided. |
Keywords: | Antimalarial Quinine Pharmacophore |
CNPq: | - |
Language: | por |
Country: | Brasil |
Publisher: | - |
Institution Initials: | - |
Access Type: | Acesso Aberto |
DOI: | http://dx.doi.org/10.1590/S0100-40422005000200015 |
URI: | https://repositorio.ufjf.br/jspui/handle/ufjf/9056 |
Issue Date: | Apr-2005 |
Appears in Collections: | Artigos de Periódicos |
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