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Campo DC | Valor | Idioma |
---|---|---|
dc.creator | Sodero, Ana Carolina Rennó | - |
dc.creator | Romeiro, Nelilma Correia | - |
dc.creator | Cunha, Elaine F. F. da | - |
dc.creator | Magalhães, Uiaran de Oliveira | - |
dc.creator | Alencastro, Ricardo Bicca de | - |
dc.creator | Rodrigues, Carlos Rangel | - |
dc.creator | Cabral, Lúcio Mendes | - |
dc.creator | Castro, Helena Carla | - |
dc.creator | Albuquerque, Magaly Girão | - |
dc.date.accessioned | 2018-01-26T15:29:45Z | - |
dc.date.available | 2018-01-26T15:29:45Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | SODERO, 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.uri | http://www.mdpi.com/1420-3049/17/6/7415 | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/28483 | - |
dc.description.abstract | Four-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.language | en_US | pt_BR |
dc.publisher | MDPI | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | Molecules | pt_BR |
dc.subject | Molecular modeling | pt_BR |
dc.subject | Estrogen receptor | pt_BR |
dc.subject | Raloxifene | pt_BR |
dc.subject | Genetic algorithms | pt_BR |
dc.subject | Modelagem molecular | pt_BR |
dc.subject | Receptor de estrogênio | pt_BR |
dc.subject | Raloxifeno | pt_BR |
dc.subject | Algorítmos genéticos | pt_BR |
dc.title | Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators | pt_BR |
dc.type | Artigo | pt_BR |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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