Name
Title | ||
|---|---|---|
Molecular Topology Applied to the Discovery of 1-Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen. |
Abstract | ||
|---|---|---|
We report the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structureactivity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface. |
Year | DOI | Venue |
|---|---|---|
2014 | 10.1021/ci500324f | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 54 | 10 |
ISSN | Citations | PageRank |
1549-9596 | 0 | 0.34 |
References | Authors | |
7 | 7 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Laura Caboni | 1 | 1 | 1.06 |
| María Gálvez-Llompart | 2 | 0 | 1.35 |
| Jorge Gálvez | 3 | 0 | 0.34 |
| Fernando Blanco | 4 | 1 | 1.06 |
| Jaime Rubio-Martinez | 5 | 9 | 3.66 |
| Darren Fayne | 6 | 3 | 1.51 |
| David G Lloyd | 7 | 85 | 16.51 |