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KMID : 0604520130390040329
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Journal of the Society of Cosmetic Scientists of Korea
2013 Volume.39 No. 4 p.329 ~ p.335
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3D-QSAR Analyses on the Inhibition Activity of 4-Hydroxybenzyl alcohol Analogues Against Tyrosinase
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Kim Sang-Jin
Sung Nack-Do
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Abstract
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Three-dimensional quantitative structure-activity relationships (3D-QSARs) models between the substituentswith changing groups (R1 & R2) of 4-hydroxybenzyl alcohol (4-HBA) derivatives as substrate molecule and their inhibitoryactivities against tyrosinase were derived and discussed quantitatively. The optimized CoMSIA FF modelshowed the best predictability and fitness (r2 = 0.858 & q2 = 0.951). The contour maps of the optimized CoMSIA FFmodel showed that, the inhibitory activities of the analogues against tyrosinase were expected to increase when hydrophobic(Hy) favor, negative charge (E) favor, steric (S) disfavor and hydrogen bond donor (HD) disfavor groups weresubstituted at the R2 position. When the hydrogen bond donor (HD) favor groups were substituted at the R1 position,it is predicted that the substituents will be able to increase the inhibitory activity.
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KEYWORD
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CoMFA, CoMSIA, 3D-QSARs, 4-hydroxybenzyl alcohol (4-HBA) analogues, Tyrosinase inhibitory activity
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