کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4752599 1416277 2017 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Research articleVirtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
Research articleVirtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies
چکیده انگلیسی


- A combined virtual screening of B-Raf inhibitors was performed.
- Five of six hit compounds show good biological activities (IC50 < 50 μM).
- Five structurally diverse compounds are expected to develop novel B-Raf inhibitors.

B-Raf kinase has been identified as an important target in recent cancer treatment. In order to discover structurally diverse and novel B-Raf inhibitors (BRIs), a virtual screening of BRIs against ZINC database was performed by using a combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy (ΔGbind) calculation studies in this work. After the virtual screening, six promising hit compounds were obtained, which were then tested for inhibitory activities of A375 cell lines. In the result, five hit compounds show good biological activities (IC50 < 50 μM). The present method of virtual screening can be applied to find structurally diverse inhibitors, and the obtained five structurally diverse compounds are expected to develop novel BRIs.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Biology and Chemistry - Volume 70, October 2017, Pages 186-190
نویسندگان
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