کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1365132 981552 2007 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
3D pharmacophore based virtual screening of T-type calcium channel blockers
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
3D pharmacophore based virtual screening of T-type calcium channel blockers
چکیده انگلیسی

Virtual screening of the commercial databases was done by using a three dimensional pharmacophore previously developed for T-type calcium channel blockers using CATALYST™ program. Biological evaluation of 25 selected virtual hits resulted in the discovery of a highly potent compound VH04 with IC50 value of 0.10 μM, eight times as potent as the known selective T-type calcium channel blocker, mibefradil. Search for similar compounds yielded several hits with micro-molar IC50 values and high T-type calcium channel selectivity. Based on the structure of the virtual hits, small molecule libraries with novel scaffolds were designed, synthesis and biological evaluation of which are currently in progress. This result shows a successful example of ligand based drug discovery of potent T-type calcium channel blockers.

Virtual screening of the commercial databases was done by using a three dimensional pharmacophore previously developed for T-type calcium channel blockers using CATALYST™ program. Screening yielded several hits with micro-molar IC50 values and high T-type selectivity. This result shows a successful example of ligand based drug discovery of potent T-type calcium channel blockers.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry - Volume 15, Issue 2, 15 January 2007, Pages 1091–1105
نویسندگان
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