极光激酶(aurora kinases)A是负责调控细胞有丝分裂的一类重要的丝氨酸/苏氨酸激酶.用极光激酶A的一种抑制剂H-89作为先导化合物,通过AutoDock vina软件进行虚拟筛选,选取能量打分最低的抑制剂(命名为H-89-1)做进一步的深入研究.理论对接研究揭示H-89-1是一种比H-89更好的抑制剂,并且Thr217和Arg137是H-89-1和酶作用中的重要残基,因为它们和H-89-1形成了氢键.我们的研究将为极光激酶A专有抑制剂的设计提供可靠的理论线索. Aurora kinases A is an important class of serine / threonine kinases responsible for the regulation of cell mitosis. By using the Aurora kinase A inhibitor H-89 as the lead compound, The lowest scoring inhibitor, designated as H-89-1, was further investigated.Recent theoretical docking revealed that H-89-1 is a better inhibitor than H-89 and that Thr217 and Arg137 are H-89 -1 and important residues in the action of enzymes because they form hydrogen bonds with H-89-1. Our research will provide reliable theoretical clues to the design of aurora kinase A proprietary inhibitors.