Calcium Channel Antagonists Discovered by a Multidisciplinary Approach
Journal of Medicinal Chemistry2006Vol. 49(17), pp. 5206–5216
Citations Over TimeTop 10% of 2006 papers
Emanuele Carosati, Gabriele Cruciani, Alberto Chiarini, Roberta Budriesi, Pierfranco Ioan, Raffaella Spisani, Domenico Spinelli, Barbara Cosimelli, Fabio Fusi, Maria Frosini, Rosanna Matucci, Francesco Gasparrini, Alessia Ciogli, Philip J. Stephens, F. J. Devlin
Abstract
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.
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