| Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies | |
| Zhang, Wen1,2; Qiu, Kai-Xiong1,2; Yu, Fang1,2; Xie, Xiao-Guang3; Zhang, Shu-Qun4; Chen, Ya-Juan1,2; Xie, Hui-Ding1,2 | |
| 2017-10-01 | |
| 发表期刊 | COMPUTATIONAL BIOLOGY AND CHEMISTRY
 |
| ISSN | 1476-9271 |
| 卷号 | 70页码:186-190 |
| 摘要 | 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 (Delta G(bind)) 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 mu M). 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. (C) 2017 Published by Elsevier Ltd. |
| 关键词 | B-raf Kinase Inhibitors Virtual Screening Pharmacophore Molecular Docking 3d Qsar Binding Free Energy Calculation |
| DOI | 10.1016/j.compbiolchem.2017.08.017 |
| 语种 | 英语 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.kib.ac.cn/handle/151853/60292 |
| 专题 | 植物化学与西部植物资源持续利用国家重点实验室 |
| 作者单位 | 1.Kunming Med Univ, Sch Pharmaceut Sci, Dept Med Chem, Kunming 650500, Yunnan, Peoples R China 2.Kunming Med Univ, Yunnan Key Lab Pharmacol Nat Prod, Kunming 650500, Yunnan, Peoples R China 3.Yunnan Univ, Dept Chem, Kunming 650091, Yunnan, Peoples R China 4.Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Yunnan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Wen,Qiu, Kai-Xiong,Yu, Fang,et al. Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies[J]. COMPUTATIONAL BIOLOGY AND CHEMISTRY,2017,70:186-190. |
| APA | Zhang, Wen.,Qiu, Kai-Xiong.,Yu, Fang.,Xie, Xiao-Guang.,Zhang, Shu-Qun.,...&Xie, Hui-Ding.(2017).Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies.COMPUTATIONAL BIOLOGY AND CHEMISTRY,70,186-190. |
| MLA | Zhang, Wen,et al."Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies".COMPUTATIONAL BIOLOGY AND CHEMISTRY 70(2017):186-190. |
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