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KMID : 0604520090350040271
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Journal of the Society of Cosmetic Scientists of Korea
2009 Volume.35 No. 4 p.271 ~ p.276
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3D-QSAR Analyses on the Inhibition Activity of 4-()-Benzyl Alcohol and 4-()-Phenol Analogues Against Tyrosinase
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Kim Sang-Jin
Lee Myung-Hee
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Abstract
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The 3-dimensional quantitative structure-activity relationships (3D-QSARs) models between the substituents with changing groups ( & ) of 4-()-benzyl alcohol and 4-()-phenol derivatives as substrate molecule and their inhibitory activities against tyrosinase were derived and discussed quantitatively. The optimized CoMSIA 2 model have best predictability and fitness ( & ). The contour maps of optimized CoMSIA 2 model showed that, the inhibitory activities of the analogues against tyrosinase were expected to increase when hydrophobic favor, negative charge favor, steric disfavor and hydrogen bond donor disfavor groups were substituted at the position. When the positive charge and the hydrogen bond donor favor groups were substituted at the position, it is predicted that the substituents will be able to increase the inhibitory activity. However, hydrogen bond acceptor did not affect inhibitory activities of tyrosinase.
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KEYWORD
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CoMFA, CoMSIA, 3D-QSAR, 4-()-benzyl alcohol and 4-()-phenol analogues, Tyrosinase inhibitory activity
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