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EnglishMolecular knowledge of hERG blocking liability can offer the possibility of optimizing lead compounds in a way that eliminates potentially lethal side effects. In this study, we computationally designed, synthesized, and tested a small series of "minimally structured" molecules. Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability.
| Titolo: | Computational design and discovery of "minimally structured" hERG blockers. |
| Autore/i: | CAVALLI, ANDREA; BUONFIGLIO, ROSA; IANNI, CRISTINA; MASETTI, MATTEO; CECCARINI, LUISA; Caves R.; Chang M. W.; Mitcheson J. S.; ROBERTI, MARINELLA; RECANATINI, MAURIZIO |
| Autore/i Unibo: | |
| Anno: | 2012 |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jm201194q |
| Abstract: | Molecular knowledge of hERG blocking liability can offer the possibility of optimizing lead compounds in a way that eliminates potentially lethal side effects. In this study, we computationally designed, synthesized, and tested a small series of "minimally structured" molecules. Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability. |
| Data prodotto definitivo in UGOV: | 2013-06-27 15:22:07 |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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