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

Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (12): 1399-1402. Previous Articles Next Articles

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极光激酶A抗癌抑制剂的高通量筛选及对接研究

杨锐¹，韩葳葳*^,2，王嵩*^,3

(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)

投稿日期:2010-06-07 修回日期:2010-11-10 发布日期:2011-02-27
通讯作者: 王嵩 E-mail:song36@gmail.com

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

Yang Rui¹ Han Weiwei*^,2 Wang Song*^,3

(¹Department of Chemistry and Biology, Beihua University, Jilin 132013)
(²Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130023)
(³State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061)

Received:2010-06-07 Revised:2010-11-10 Published:2011-02-27

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.

Key words: Aurora A, docking, H-89, inhibitor

Cite this article

YANG Rui, HAN Wei-Wei, WANG Song. High-throughout Screening with Computer of a Inhibitor of Aurora A and Docking Study[J]. Acta Chimica Sinica, 2011, 69(12): 1399-1402.

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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

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