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.

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 [10.1021/jm0604373].

Calcium channel antagonists discovered by a multidisciplinary approach

Fusi, Fabio;Frosini, Maria;
2006-01-01

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.
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 [10.1021/jm0604373].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/26660
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