Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/28483
Registro completo de metadados
Campo DCValorIdioma
dc.creatorSodero, Ana Carolina Rennó-
dc.creatorRomeiro, Nelilma Correia-
dc.creatorCunha, Elaine F. F. da-
dc.creatorMagalhães, Uiaran de Oliveira-
dc.creatorAlencastro, Ricardo Bicca de-
dc.creatorRodrigues, Carlos Rangel-
dc.creatorCabral, Lúcio Mendes-
dc.creatorCastro, Helena Carla-
dc.creatorAlbuquerque, Magaly Girão-
dc.date.accessioned2018-01-26T15:29:45Z-
dc.date.available2018-01-26T15:29:45Z-
dc.date.issued2012-
dc.identifier.citationSODERO, A. C. R. et al. Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators. Molecules, [S. l.], v. 17, p. 7415-7439, 2012.pt_BR
dc.identifier.urihttp://www.mdpi.com/1420-3049/17/6/7415pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28483-
dc.description.abstractFour-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied on a series of 54 2-arylbenzothiophene derivatives, synthesized by Grese and coworkers, based on raloxifene (an estrogen receptor-alpha antagonist), and evaluated as ERa ligands and as inhibitors of estrogen-stimulated proliferation of MCF-7 breast cancer cells. The conformations of each analogue, sampled from a molecular dynamics simulation, were placed in a grid cell lattice according to three trial alignments, considering two grid cell sizes (1.0 and 2.0 Å). The QSAR equations, generated by a combined scheme of genetic algorithms (GA) and partial least squares (PLS) regression, were evaluated by “leave-one-out” cross-validation, using a training set of 41 compounds. External validation was performed using a test set of 13 compounds. The obtained 4D-QSAR models are in agreement with the proposed mechanism of action for raloxifene. This study allowed a quantitative prediction of compounds’ potency and supported the design of new raloxifene analogs.pt_BR
dc.languageen_USpt_BR
dc.publisherMDPIpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceMoleculespt_BR
dc.subjectMolecular modelingpt_BR
dc.subjectEstrogen receptorpt_BR
dc.subjectRaloxifenept_BR
dc.subjectGenetic algorithmspt_BR
dc.subjectModelagem molecularpt_BR
dc.subjectReceptor de estrogêniopt_BR
dc.subjectRaloxifenopt_BR
dc.subjectAlgorítmos genéticospt_BR
dc.titleApplication of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulatorspt_BR
dc.typeArtigopt_BR
Aparece nas coleções:DQI - Artigos publicados em periódicos

Arquivos associados a este item:
Não existem arquivos associados a este item.


Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.