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KMID : 0903520080510030171
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2008 Volume.51 No. 3 p.171 ~ p.176
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CoMSIA Analysis on The Inhibition Activity of PTP-1B with 3β-Hydroxy-12-oleanen-28-oic Acid Analogues
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Kim Sang-Jin
Chung Young-Ho
Kim Se-Gon
Seong Nak-Do
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Abstract
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The comparative molecular similarity indices analysis (CoMSIA) models between 3β-hydroxy-12-oleanen-28-oic acid (1-30) analogues as substrate molecule and their inhibitory activities (pI50) against protein tyrosine phosphatase (PTP)-1B were derived and discussed quantitatively. Listing in order, the CoMFA>CoMSIA≥HQSAR>2D-QSAR model, these QSAR models had the better statistical values. The optimized CoMSIA F1 model at grid 3.0Å had the best predictability and fitness (q2=0.754 and r2=0.976) by field fit alignment. The order of contribution ratio (%) of CoMSIA fields concerning the inhibitory activities was a H-bond acceptor (48.9%), steric field (25.8%) and hydrophobic field (25.4%), respectively. Therefore, the inhibitory activities of substrate molecules against PTP-1B were dependent upon H-bond acceptor field (A) of R4-group. From the analytical results of CoMSIA contour maps, oleanolic acid derivatives will have better inhibition activities if R1 group has H-bond acceptor disfavor, R3 group has steric disfavor and R4 group has steric, hydrophobic, H-bond favor.
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KEYWORD
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3β-hydroxy-12-oleanen-28-oic acids, PTP-1B inhibitory activity, CoMSIA analysis
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