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http://dx.doi.org/10.15230/SCSK.2013.39.4.329

3D-QSAR Analyses on the Inhibition Activity of 4-Hydroxybenzyl alcohol Analogues Against Tyrosinase  

Kim, Sang Jin (Department of Cosmetic Science, Daejeon Health Science College, Chemolee Lab)
Sung, Nack Do (Department of Scientific Criminal Investigation, Chungnam National University)
Publication Information
Journal of the Society of Cosmetic Scientists of Korea / v.39, no.4, 2013 , pp. 329-335 More about this Journal
Abstract
Three-dimensional quantitative structure-activity relationships (3D-QSARs) models between the substituents with changing groups ($R_1$ & $R_2$) of 4-hydroxybenzyl alcohol (4-HBA) derivatives as substrate molecule and their inhibitory activities against tyrosinase were derived and discussed quantitatively. The optimized CoMSIA FF model showed the best predictability and fitness ($r^2$ = 0.858 & $q^2$ = 0.951). The contour maps of the optimized CoMSIA FF model 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 were substituted at the $R_2$ position. When the hydrogen bond donor (HD) favor groups were substituted at the $R_1$ position, it is predicted that the substituents will be able to increase the inhibitory activity.
Keywords
CoMFA; CoMSIA; 3D-QSARs; 4-hydroxybenzyl alcohol (4-HBA) analogues; Tyrosinase inhibitory activity;
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