3d-qsar and molecular docking studies on derivatives of mk-0457, gsk1070916 and sns-314 as inhibitors against aurora b kinase3 d-qsar衍生品和分子对接研究mk - 0457 gsk1070916和sns - 314对b极光激酶抑制剂.pdfVIP

Int. J. Mol. Sci. 2010, 11, 4326-4347; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article 3D-QSAR and Molecular Docking Studies on Derivatives of MK-0457, GSK1070916 and SNS-314 as Inhibitors against Aurora B Kinase Baidong Zhang 1, Yan Li 1,*, Huixiao Zhang 2 and Chunzhi Ai 3 1 School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning, 116012, China; E-Mail: zhangbaidong1986@126.com (B.Z.) 2 Center of Bioinformatics, Northwest AF University, Yangling, Shaanxi, 712100, China; E-Mail: zhx1987619@163.com (H.Z.) 3 Lab of Pharmaceutical Resource Discovery, Dalian Institute of Chemical Physics, Graduate School of the Chinese Academy of Sciences, Dalian, Liaoning, 116023, China; E-Mail: aicy@ (C.A.) * Author to whom correspondence should be addressed; E-Mail: yanli@; Tel.: +86-411 Received: 07 September 2010; in revised form: 21 September 2010 / Accepted: 29 September 2010 / Published: 02 November 2010 Abstract: Development of anticancer drugs targeting Aurora B, an important member of the serine/threonine kinases family, has been extensively focused on in recent years. In this work, by applying an integrated computational method, including comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), homology modeling and molecular docking, we investigated the structural determinants of Aurora B inh