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.
Cavalli A., Buonfiglio R., Ianni C., Masetti M., Ceccarini L., Caves R., et al. (2012). Computational design and discovery of "minimally structured" hERG blockers. JOURNAL OF MEDICINAL CHEMISTRY, 55, 4010-4014 [10.1021/jm201194q].
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
