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
ISSN1476-9271
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
语种英语
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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
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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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