Journal of Applied Biological Chemistry

The Korean Society for Applied Biological Chemistry (한국응용생명화학회)
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2D-QSAR and HQSAR on the Inhibition Activity of Protein Tyrosine Phosphatase 1B with Oleanolic Acid Analogues

  • Chung, Young-Ho (Department of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Jang, Seok-Chan (Department of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Kim, Sang-Jin (Department of Cosmetic Science, Daejeon Health Sciences College) ;
  • Sung, Nack-Do (Department of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University)
  • Published : 2007.06.30
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Abstract

Quantitative structure-activity relationships (QSARs) on the inhibition activities by oleanolic acid analogues (1-19) as a potent inhibitor against protein tyrosine phosphatase-1B were studied quantitatively using 2D-QSAR and HQSAR methodologies. The inhibition activity was dependent on the variations of $R_{4-}$substituent, and as shown in 2D-QSAR model ($r^2=0.928$), it has a tendency to increase as the negative Randic Indice (RI) goes up. The size of the molecular fragments used in HQSAR varied from five to eight. The fragment distinctions had the best statistic value, whose predictability is $q^2=0.785$ and correlation coefficient is $r^2=0.970$, on condition of connections. From the atomic contribution maps, the factor that contributes to the inhibition activities is the $C_{15}{\sim}C_{17}$ bond in the D ring. From the analysis result of these two the models, the structural distinctions and descriptors that contribute to the inhibition activities were obtained.

Keywords

References

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