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.

Computational design and discovery of "minimally structured" hERG blockers.

CAVALLI, ANDREA;BUONFIGLIO, ROSA;IANNI, CRISTINA;MASETTI, MATTEO;CECCARINI, LUISA;ROBERTI, MARINELLA;RECANATINI, MAURIZIO
2012

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.
2012
Cavalli A.; Buonfiglio R.; Ianni C.; Masetti M.; Ceccarini L.; Caves R.; Chang M.W.; Mitcheson J.S.; Roberti M.; Recanatini M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/117144
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