combined 3d-qsar modeling and molecular docking studies on pyrrole-indolin-2-ones as aurora a kinase inhibitors结合3 d-qsar建模和分子对接研究pyrrole-indolin-2-ones极光激酶抑制剂.pdfVIP

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combined 3d-qsar modeling and molecular docking studies on pyrrole-indolin-2-ones as aurora a kinase inhibitors结合3 d-qsar建模和分子对接研究pyrrole-indolin-2-ones极光激酶抑制剂.pdf

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combined 3d-qsar modeling and molecular docking studies on pyrrole-indolin-2-ones as aurora a kinase inhibitors结合3 d-qsar建模和分子对接研究pyrrole-indolin-2-ones极光激酶抑制剂

Int. J. Mol. Sci. 2011, 12, 1605-1624; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Combined 3D-QSAR Modeling and Molecular Docking Studies on Pyrrole-Indolin-2-ones as Aurora A Kinase Inhibitors Yong Ai 1, Shao-Teng Wang 1, Ping-Hua Sun 2 and Fa-Jun Song 3,* 1 College of Pharmacy, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China; E-Mails: aiyong0508@126.com (Y.A.); wst418638862@ (S.-T.W.) 2 Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs Research, College of Pharmacy, Jinan University, Guangzhou 510632, China; E-Mail: Pinghuasunny@163.com 3 College of Life Sciences, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China * Author to whom correspondence should be addressed; E-Mail: songfajun@. Received: 26 January 2011 / Accepted: 28 February 2011 / Published: 1 March 2011 Abstract Aurora kinases have emerged as attractive targets for the design of anticancer drugs. 3D-QSAR (comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA)) and Surflex-docking studies were performed on a series of pyrrole-indoline-2-ones as Aurora A inhibitors. The CoMFA and CoMSIA models using 25 inhibitors in the training set gave r2cv values of 0.726 and 0.566, and r2 values of 0.97