High-throughout Screening with Computer of a Inhibitor of Aurora A and Docking Study
Yang Rui1 Han Weiwei*,2 Wang Song*,3
(1 Department of Chemistry and Biology, Beihua University, Jilin 132013)
(2 Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130023)
(3 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061)
Abstract：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.
杨锐, 韩葳葳, 王嵩. 极光激酶A抗癌抑制剂的高通量筛选及对接研究[J]. 化学学报, 2011, 69(12): 1399-1402.
YANG Rui, HAN Wei-Wei, WANG Song. High-throughout Screening with Computer of a Inhibitor of Aurora A and Docking Study. Acta Chimica Sinica, 2011, 69(12): 1399-1402.