极光激酶A-TPX2蛋白-蛋白相互作用小分子抑制剂的计算引导优化
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
作者信息
Cole Daniel J, Janecek Matej, Stokes Jamie E, Rossmann Maxim, Faver John C, McKenzie Grahame J, Venkitaraman Ashok R, Hyvönen Marko, Spring David R, Huggins David J, Jorgensen William L
机构信息
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA and School of Chemistry, Newcastle University, Newcastle upon Tyne NE1 7RU, UK.
MRC Cancer Unit, University of Cambridge, Hills Road, Cambridge CB2 0XZ, UK and Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
出版信息
Chem Commun (Camb). 2017 Aug 17;53(67):9372-9375. doi: 10.1039/c7cc05379g.
Free energy perturbation theory, in combination with enhanced sampling of protein-ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
在基于片段的药物设计背景下，对结合蛋白质-配体结合模式增强采样的自由能微扰理论进行了评估，并用于设计两种新型小分子抑制剂，以抑制极光激酶A（Aurora A kinase）与TPX2蛋白之间的蛋白质-蛋白质相互作用。
Zotero 插件