A multidisciplinary project has led to the discovery of novel, structurally diverse, L-type calcium entry blockers (CEBs). The absolute configuration of a recently reported CEB has been determined by vibrational circular dichroism spectroscopy, to assign the stereospecificity of the ligand-channel interaction. Thereafter, a virtual screening procedure was performed with the aim of identifying novel chemotypes for CEBs, starting from a database of purchasable compounds; 340,000 molecules were screened in silico in order to prioritize structures of interest for bioscreening. As a result, 20 compounds were tested in vitro, and functional and binding assays revealed several hits with promising behavior as CEBs.
|Titolo:||Calcium channel antagonists discovered by a multidisciplinary approach|
|Citazione:||Carosati, E., Cruciani, G., Chiarini, A., Budriesi, R., Ioan, P., Spisani, R., et al. (2006). Calcium channel antagonists discovered by a multidisciplinary approach. JOURNAL OF MEDICINAL CHEMISTRY, 49(17), 5206-5216.|
|Appare nelle tipologie:||1.1 Articolo in rivista|