Identification of phenoxyacetamide derivatives as novel DOT1L inhibitors via docking screening and molecular dynamics simulation
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- 作者：Minghao Luoa ; Hui Wanga ; Yi Zoua ; Shengping Zhangb ; Jianhu Xiaoa ; Guangde Jiangc ; Yihua Zhanga ; Yisheng Laia ; yslai@cpu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：DOT1L inhibitor ; Virtual screening ; Docking ; Molecular dynamic simulation ; Binding free energy
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：July 2016
- 年：2016
- 卷：68
- 期：Complete
- 页码：128-139
- 全文大小：4394 K
文摘
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A hierarchical docking-based virtual screening combined with molecular dynamic simulation was applied in DOT1L inhibitor discovery.
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The key residue contributing the most to the binding of EPZ5676 to the DOT1L protein was identified.
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The calculations for the binding free energy were accomplished by using the MM/PBSA method in GROMACS.
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Phenoxyacetamide-based scaffold is promising for developing novel DOT1L inhibitors.
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The amide moiety of phenoxyacetamide-based scaffold played a crucial role in anchoring the molecule into the DOT1L pocket.