Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSodero, Ana Carolina Rennó-
Autor(es): dc.creatorRomeiro, Nelilma Correia-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorMagalhães, Uiaran de Oliveira-
Autor(es): dc.creatorAlencastro, Ricardo Bicca de-
Autor(es): dc.creatorRodrigues, Carlos Rangel-
Autor(es): dc.creatorCabral, Lúcio Mendes-
Autor(es): dc.creatorCastro, Helena Carla-
Autor(es): dc.creatorAlbuquerque, Magaly Girão-
Data de aceite: dc.date.accessioned2026-02-09T11:54:41Z-
Data de disponibilização: dc.date.available2026-02-09T11:54:41Z-
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/1/28483-
Fonte completa do material: dc.identifierhttp://www.mdpi.com/1420-3049/17/6/7415-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1150162-
Descrição: dc.descriptionFour-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.-
Idioma: dc.languageen-
Publicador: dc.publisherMDPI-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceMolecules-
Palavras-chave: dc.subjectMolecular modeling-
Palavras-chave: dc.subjectEstrogen receptor-
Palavras-chave: dc.subjectRaloxifene-
Palavras-chave: dc.subjectGenetic algorithms-
Palavras-chave: dc.subjectModelagem molecular-
Palavras-chave: dc.subjectReceptor de estrogênio-
Palavras-chave: dc.subjectRaloxifeno-
Palavras-chave: dc.subjectAlgorítmos genéticos-
Título: dc.titleApplication of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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