Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorDeeb, Omar-
Autor(es): dc.creatorAlfalah, Sherin-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T11:19:03Z-
Data de disponibilização: dc.date.available2026-02-09T11:19:03Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2012-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28475-
Fonte completa do material: dc.identifierhttp://file.scirp.org/Html/17180.html-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1138295-
Descrição: dc.descriptionTwo series of farnesyltransferase (FTase) inhibi- tors were grouped and their antimalarial activi-ties modeled by means of multivariate image analysis applied to quantitative structure-activ- ity relationship (MIA-QSAR). A reliable model was achieved, with r2 for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, bio-logical activities of congeners can be estimated using the QSAR model. The bioactivities of new compounds based on the miscellany of sub-structures of the two classes of FTase inhibitors were predicted using the MIA-QSAR model and the most promising ones were submitted to ADME (absorption, distribution, metabolism and excretion) and docking evaluation. Despite the smaller interaction energy of the two most pro-mising, predicted compounds in comparison to the two most active compounds of the data set, one of the proposed structures did not violate any Lipinski’s rule of five. Therefore, it is either a potential drug or may drive synthesis of similar, improved compounds.-
Idioma: dc.languageen-
Publicador: dc.publisherScientific Research-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biophysical Chemistry-
Palavras-chave: dc.subjectFarnesyltransferase Inhibitors-
Palavras-chave: dc.subjectAnalysis-QSAR-
Palavras-chave: dc.subjectDocking simulations-
Palavras-chave: dc.subjectAntimalarial compounds-
Palavras-chave: dc.subjectInibidores da farnesiltransferase-
Palavras-chave: dc.subjectAnálise-QSAR-
Palavras-chave: dc.subjectSimulações de encaixe-
Palavras-chave: dc.subjectCompostos antimaláricos-
Título: dc.titleExploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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