| Literature DB >> 16913709 |
Emanuele Carosati1, 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, Frank 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.Entities:
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Year: 2006 PMID： 16913709 DOI： 10.1021/jm0604373
Source DB: PubMed Journal: J Med Chem ISSN： 0022-2623 Impact factor: 7.446