Ligand-Based Virtual Screening to Identify New T-Type Calcium Channel Blockers
| العنوان: | Ligand-Based Virtual Screening to Identify New T-Type Calcium Channel Blockers |
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| المؤلفون: | Joël Nargeot, Ismail Ijjaali, Emmanuel Bourinet, Christian Barrère, François Petitet |
| المصدر: | Scopus-Elsevier |
| بيانات النشر: | Informa UK Limited, 2007. |
| سنة النشر: | 2007 |
| مصطلحات موضوعية: | Databases, Factual, In silico, Biophysics, Pharmacology, Ligands, Transfection, Biochemistry, Cell Line, Membrane Potentials, Calcium Channels, T-Type, Structure-Activity Relationship, User-Computer Interface, Animals, Humans, Ion channel, Neurons, Virtual screening, Molecular Structure, Voltage-dependent calcium channel, Chemistry, Calcium channel, T-type calcium channel, Reproducibility of Results, Electrophysiology, Drug Design, Computer-Aided Design, Pharmacophore, Neuroscience |
| الوصف: | T-type calcium channels are involved in the generation of rhythmical firing patterns in the mammalian central nervous system and in various pathological alterations of neuronal excitability such as in epilepsy or neuropathic pain. In the search for new T-type calcium channel blockers that would help to treat these disorders, we have followed a bi-dimensional pharmacophore-based virtual screening approach to identify new inhibitors. Nineteen molecules extracted from AurSCOPE Ion Channels knowledgebase were used as query molecules to screen an external database. This in silico approach was then validated using electrophysiology. Interestingly, 16 compounds out of 38 distinct molecules tested showed more than 50% blockade of the Ca(V)3.2 mediated T-type current. Two series of compounds show chemical originality compared with known T-type calcium channel blockers. |
| تدمد: | 1933-6969 1933-6950 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2d4c293aefba021be7060fff36b52fcTest https://doi.org/10.4161/chan.4999Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....e2d4c293aefba021be7060fff36b52fc |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19336969 19336950 |
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