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KMID : 0604520100360030199
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Journal of the Society of Cosmetic Scientists of Korea
2010 Volume.36 No. 3 p.199 ~ p.205
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HQSAR Analyses on the Tyrosinase Inhibitory Activity of Phenyl-2,2’-methylenebis(cyclohexane-1,3-dione) Analogues
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Kim Sang-Jin
Kim Young-Ok
Cho Yoon-Ki
Seong Nak-Do
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Abstract
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The structure-activity relationships (SARs) between a series of phenyl-2,2’-methylenebis(cyclohexane-1,3-dione) analogues (1-22) as substrate molecules and their inhibitory activity against tyrosinase were studied quantitatively using molecular hologram quantitative structure-activity relationships (HQSARs). Based on the results, new compounds with the increased tyrosinase inhibitory activity were designed. In addition, statistically favored E-2 model ( = 0.564 & = 0.929) was derived. It is predicted that the activity of the most potent one (P1) of compounds newly designed by the optimized HQSAR E-2 model was = 5.48 and the predicted inhibitory activity was about 13.4 fold higher than that of the kojic acid used as standard compound.
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KEYWORD
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phenyl-2, 2’-methylenebis(cyclohexane-1, 3-dione) analogues, tyrosinase inhibitor, HQSAR analysis
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