Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies

doi:10.1016/j.compbiolchem.2017.08.017

CORC > 昆明植物研究所 > 中国科学院昆明植物研究所 > 植物化学与西部植物资源持续利用国家重点实验室

	Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies
	Zhang, Wen 1,2; Qiu, Kai-Xiong 1,2; Yu, Fang 1,2; Xie, Xiao-Guang 3; Zhang, Shu-Qun 4; Chen, Ya-Juan 1,2; Xie, Hui-Ding 1,2
刊名	COMPUTATIONAL BIOLOGY AND CHEMISTRY
	2017-10-01
卷号	70 页码:186-190
关键词	B-raf Kinase Inhibitors Virtual Screening Pharmacophore Molecular Docking 3d Qsar Binding Free Energy Calculation
ISSN号	1476-9271
DOI	10.1016/j.compbiolchem.2017.08.017
英文摘要	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.
语种	英语
内容类型	期刊论文
源URL	[http://ir.kib.ac.cn/handle/151853/60292]
专题	昆明植物研究所_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.