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KMID : 0614020050200010047
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Journal of Pharmaceutical Sciences (C.N.U.)
2005 Volume.20 No. 1 p.47 ~ p.52
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3D-QSAR Studies of N-(2-Benzoylphenyl)-L-tyrosine PPAR-γ Agonists
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Lee Hye-Sun
Park Kyung-Lae
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Abstract
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The 3D-QSAR analysis with N-(2-benzophenyl)-L-tyrosine derivatives was conducted by Comparative Molecular Field Analysis(CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). Two models yield the leave-one-out cross-validated correlation coefficient q² values of 0.62 and 0.56, and the conventional correlation coefficient r² values of 0.92 and 0.86, respectively. The achievement of higher q² and r² values of CoMFA model indicates the significance of correlation of steric and electrostatic fields with biological activities. The contour maps obtained from both CoMFA and CoMSIA studies were interpreted with respect to the binding site of the receptor. The quality of CoMSIA model is slightly lower than that of CoMFA in terms of q² and r² values. The models obtained from the present study can be useful for the development of new compounds with a more improved activity.
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KEYWORD
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3D-QSAR, CoMFA, CoMSIA
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