极光激酶A抗癌抑制剂的高通量筛选及对接研究  

High-throughout Screening with Computer of a Inhibitor of Aurora A and Docking Study

作　　者：杨锐[1] 韩葳葳[2] 王嵩[3] 

机构地区：[1]北华大学化学与生物学院,吉林132013 [2]吉林大学分子酶学工程教育部重点实验室,长春130023 [3]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130061

出　　处：《化学学报》2011年第12期1399-1402,共4页Acta Chimica Sinica

基　　金：国家自然科学基金(No.31070638);吉林省自然科学基金面上项目(No.20101552;201015109);教育部博士点专项基金(No.20090061120101)资助项目

摘　　要：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 A is a key member of a closely related subgroup of serine/threonine kinase that plays an important role in the completion of essential mitotic events.In order to design a potent inhibitor for aurora A,H-89 is selected as lead compound and AutoDock vina is used to dock.In the end,the new compound with the lowest binding energy with aurora A is selected to further investigation.The docking results show that the new compound（named H-89-1） is a better inhibitor than that of H-89 and Thr217 and Arg137 are important in inhibition as they form hydrogen bonds and have strong nonbonding interaction with the new inhibitor.Our results will be helpful for further experimental investigations.

关 键 词：极光激酶A 分子对接 H-89 抑制剂 

分 类 号：TQ464.8[化学工程—制药化工]