• Title/Summary/Keyword: Flavopiridol analogues

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QSAR on the Inhibition Acticity of Flavopiridol Analogues against Breast Cancer MCF-7 (Flavopiridol 유도체에 의한 유방암 MCF-7 세포의 저해 활성에 관한 구조와 활성과의 관계)

  • Soung, Min-Gyu;Joo, Sung-Mo;Song, Ah-Reum;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.50 no.3
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    • pp.147-153
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    • 2007
  • 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 was 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 animportant factor. The inhibitory activities from 2D-QSAR model (2) were dependent upon the optimum MR constant (MR = 126 $Cm^3/mol$). Optimized HQSAR model (V) exhibited the best predictability of the inhibitory activities based on the cross-validated $r^2_{cv}$($q^2$= 0.583) and non-cross-validated conventional coefficient ($r^2_{ncv}$= 0.982). From the contribution maps, the inhibitory activity by the imino group on $C_9$ atom was higher than that of the hydroxyl group of $C_8$ 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.