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| Content Provider | MDPI |
|---|---|
| Author | Sodero, Ana Carolina Rennó Romeiro, Nelilma Correia da Cunha, Elaine Fontes Ferreira de Oliveira Magalhães, Uiaran de Alencastro, Ricardo Bicca Rodrigues, Carlos Rangel Cabral, Lúcio Mendes Castro, Helena Carla Albuquerque, Magaly Girão |
| 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. |
| File Size | 771072 |
| Ending Page | 7439 |
| Page Count | 25 |
| Starting Page | 7415 |
| File Format | |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules17067415 |
| Journal | Molecules |
| Issue Number | 6 |
| Volume Number | 17 |
| Language | English |
| Publisher Date | 2012-06-15 |
| Access Restriction | Open |
| Subject Keyword | four dimensional quantitative structure-activity relationship (4D-QSAR) ligand based drug design (LBDD) molecular modeling estrogen receptor alpha (ERa) estrogen receptor beta (ERb) selective estrogen receptor modulator (SERM) raloxifene ligand binding domain (LBD) |
| Content Type | Text |
| Resource Type | Article |
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