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

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

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Received: 21 December 2011; in revised form: 13 February 2012 / Accepted: 16 February 2012 / Published: 22 February 2012
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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA 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. International Journal of Molecular Sciences. 2012; 13(2):2387-2404.

Chicago/Turabian Style

Wu, Xiao-Yun; Chen, Wen-Hua; Wu, Shu-Guang; Tian, Yuan-Xin; Zhang, Jia-Jie. 2012. "Pyrrolo[3,2-d]pyrimidine Derivatives as Type II Kinase Insert Domain Receptor (KDR) Inhibitors: CoMFA and CoMSIA Studies." Int. J. Mol. Sci. 13, no. 2: 2387-2404.


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