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KMID : 0903520070500030147
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2007 Volume.50 No. 3 p.147 ~ p.153
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QSAR on the Inhibition Acticity of Flavopiridol Analogues against Breast Cancer MCF-7
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Soung Min-Gyu
Joo Sung-Mo
Song Ah-Reum
Seong Nak-Do
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Abstract
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To search for a molecular design of a new breast cancerous inhibitory active compound, 2D-QSAR and HQSAR between the substituents of flavopiridol analogues as substrates and their breast cancerous inhibitory activities against MCF-7 cell were analyzed and discussed quantitatively. It found that the dispersion with molecule and steric hindrance with substituents will have a tremendous impact on the inhibitory activities from the 2D-QSAR model (1). Also, MR constant is better than that of MS constant as an important factor. The inhibitory activities from 2D-QSAR model (2) were dependent upon the optimum MR constant (MR = 126 Cm3/mol). Optimized HQSAR model (V) exhibited the best predictability of the inhibitory activities based on the cross-validated (q2= 0.583) and non-cross-validated conventional coefficient (r2 ncv= 0.982). From the contribution maps, the inhibitory activity by the imino group on C9 atom was higher than that of the hydroxyl group of C8 atom on the A ring in molecule. Therefore, we can confirm that the dispersion by substituents in molecule is the most important factor in inhibitory activities against MCF-7 cell.
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KEYWORD
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Breast cancer MCF-7 cell, Flavopiridol analogues, Induction of cell MCF-7, Optimized 2DQSAR & HQSAR model
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