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Int. J. Mol. Sci. 2012, 13(2), 2387-2404; doi:10.3390/ijms13022387

Pyrrolo[3,2-d]pyrimidine Derivatives as Type II Kinase Insert Domain Receptor (KDR) Inhibitors: CoMFA and CoMSIA Studies

School of Pharmaceutical Sciences, Southern Medical University, Guangzhou 510515, China
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Received: 21 December 2011 / Revised: 13 February 2012 / Accepted: 16 February 2012 / Published: 22 February 2012
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)

Abstract

Kinase insert domain receptor (KDR) inhibitors have been proved to be very effective anticancer agents. Molecular docking, 3D-QSAR methods, CoMFA and CoMSIA were performed on pyrrolo[3,2-d]pyrimidine derivatives as non-ATP competitive KDR inhibitors (type II). The bioactive conformation was explored by docking one potent compound 20 into the active site of KDR in its DFG-out inactive conformation. The constructed CoMFA and CoMSIA models produced statistically significant results with the cross-validated correlation coefficients q2 of 0.542 and 0.552, non-cross-validated correlation coefficients r2 of 0.912 and 0.955, and predicted correction coefficients r2pred of 0.913 and 0.897, respectively. These results ensure the CoMFA and CoMSIA models as a tool to guide the design of a series of new potent KDR inhibitors. View Full-Text
Keywords: CoMFA; CoMSIA; KDR inhibitor; pyrrolo[3,2-d]pyrimidine derivatives; Surflex-Dock CoMFA; CoMSIA; KDR inhibitor; pyrrolo[3,2-d]pyrimidine derivatives; Surflex-Dock
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Wu, X.-Y.; Chen, W.-H.; Wu, S.-G.; Tian, Y.-X.; Zhang, J.-J. Pyrrolo[3,2-d]pyrimidine Derivatives as Type II Kinase Insert Domain Receptor (KDR) Inhibitors: CoMFA and CoMSIA Studies. Int. J. Mol. Sci. 2012, 13, 2387-2404.

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