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EnglishA 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. | |
| Autori: | ||
| Data di pubblicazione: | 2006 | |
| Rivista: | ||
| 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. | |
| Handle: | http://hdl.handle.net/11588/102166 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| J. Med. Chem. 2006, 49, 5206-5216.pdf | Documento in Post-print | Accesso privato/ristretto | Administrator Richiedi una copia | |
| ID_102166_JMC2006_Abs.doc | Abstract | Accesso privato/ristretto | Administrator Richiedi una copia |
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