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Receptor guided 3D-QSAR: a useful approach for designing of IGF-1R inhibitors.

Research by other investigators has established that insulin-like growth factor-1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[1,5-alpha] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structu...

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Published in:Journal of Biomedicine & Biotechnology pp. 9p - 10
Main Authors: Muddassar M, Pasha FA, Chung HW, Yoo KH, Oh CH, Cho SJ
Format: equations & formulas research tables/charts Journal Article
Published: Wiley-Blackwell 2008 Regular issue
Online Access:View this record in EBSCOhost
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        11107243
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      jtl: Journal of Biomedicine & Biotechnology
      issn: 11107243
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      dt: 2008 Regular issue
      pid: 480
      pub: Wiley-Blackwell
      place: Malden, Massachusetts
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        105557247
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        10.1155/2008/837653
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        atl: Receptor guided 3D-QSAR: a useful approach for designing of IGF-1R inhibitors.
      aug:
        au:
          Muddassar M
          Pasha FA
          Chung HW
          Yoo KH
          Oh CH
          Cho SJ
        affil: Future Fusion Technology Division, Computational Science Center, Korea Institute of Science and Technology, P.O. Box 131, Cheongryang, Seoul 130-650, South Korea.
      sug:
        subj:
          Drug Design
          Enzyme Inhibitors
          Models, Theoretical
          Receptors, Cell Surface Antagonists and Inhibitors
          Amino Acids
          Binding Sites
          Biochemical Phenomena
          Computer Simulation
          Documentation
          Molecular Structure
          Human
      ab: Research by other investigators has established that insulin-like growth factor-1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[1,5-alpha] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structure activity relationship (3D-QSAR) studies for this series of compounds. We validated the 3D-QSAR models by the comparison of two major alignment schemes, namely, ligand-based (LB) and receptor-guided (RG) alignment schemes. The latter scheme yielded better 3D-QSAR models for both comparative molecular field analysis (CoMFA) (q(2) = 0.35, r(2) = 0.95) and comparative molecular similarity indices analysis (CoMSIA) (q(2) = 0.51, r(2) = 0.86). We submit that this might arise from the more accurate inhibitor alignment that results from using the structural information of the active site. We conclude that the receptor-guided 3D-QSAR may be helpful to design more potent IGF-1R inhibitors, as well as to understand their binding affinity with the receptor.
      pubtype: Academic Journal
      doctype:
        equations & formulas
        research
        tables/charts
        Journal Article
      ougenre: Article
    language: English
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