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KMID : 0604520080340020109
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Journal of the Society of Cosmetic Scientists of Korea
2008 Volume.34 No. 2 p.109 ~ p.115
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CoMFA Analysis on Inhibitory Effect of 3β-Hydroxy-12-oleanen-28-oic Acid Analogues on PTP-1B Activity and Prediction of Active Compounds
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Kim Sang-Jin
Kim Se-Gon
Sung Nack-Do
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Abstract
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The comparative molecular field analyses(CoMFA) models between the substituents with changing groups() of -hydroxy-12-oleanen-28-oic acid derivatives as substrate molecule and their inhibitory activities() against protein tyrosine phosphatase(PTP)-1B were derived and discussed quantitatively. The optimized CoMFA F1 model have best predictability and fitness( and ). The order of contribution ratio (%) with CoMFA fields on the inhibitory activities was a steric field(53.0%), electrostatic field(36.2%) and hydrophobic field(10.8%). From the analytical results of CoMFA contour maps, the inhibitory activities were dependent on the R4 group in substrate molecules. Particularly, the new active compounds(P1 & P2) with the inhibitory activity against melanin synthesis were expected.
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KEYWORD
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oleanolic acid, protein tyrosine phosphatase (PTP) 1B, CoMFA, melanin, PLS
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