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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 12
BKCSDE 34(12)
December 20, 2013 

3D-QSAR Studies on Chemical Features of 3-(benzo[d]oxazol-2-yl)pyridine-2-amines in the External Region of c-Met Active Site
Joo Yun Lee, Kwangho Lee, Hyoung Rae Kim, Chong Hak Chae*
c-Met inhibitor, Pyridine-2-amines, 3D-QSAR, CoMFA, Topomer CoMFA
The three dimensional-quantitative structure activity relationship (3D-QSAR) studies on chemical features of pyridine-2-amines in the external region of c-Met active site (ER chemical features of pyridine-2-amines) were conducted by docking, comparative molecular field analysis (CoMFA), and topomer CoMFA methods. The CoMFA model obtained the partial least-squares (PLS) statistical results, cross-validated correlation coefficient (q2) of 0.703, non cross-validated correlation coefficient (r2) of 0.947 with standard error of estimate (SEE) of 0.23 and the topomer CoMFA obtained q2 of 0.803, r2 of 0.940, and SEE of 0.24. Further, the test set was applied to validate predictive abilities of models, where the predictive r2 (r2 pred) for CoMFA and topomer CoMFA models were 0.746 and 0.608, respectively. Each contribution of ER chemical features of pyridine-2- amines to the inhibitory potency showed correlation coefficients, r2 of 0.670 and 0.913 for two core parts, 3- (benzo[d]oxazol-2-yl)pyridine-2-amine and 3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy) pyridine-2-amine, respectively, with corresponding experimental pIC50.
3553 - 3558
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