3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists

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Abstract

The farnesoid x receptor (FXR) has become a potential drug target for treating cholesterol-related and bile acid-related diseases recently. In this paper, 3-dimensional quantitative structure–activity (structure–affinity and structure–efficacy) relationships are investigated for a series of non-steroidal agonists (fexaramine series) by using the comparative molecular field analysis (CoMFA), where molecular docking method (FlexX) is employed to construct molecular superimposition maps. A proposal to design some new agonists is discussed lastly.

Graphical abstract

We reported 3D-QSAR studies with the aid of molecular docking for a series of non-steroidal agonists of farnesoid x receptors. A proposal to design new agonists is discussed.

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References and notes (22)

  • H. Wang et al.

    Mol. Cell.

    (1999)
  • B. Goodwin et al.

    Mol. Cell.

    (2000)
  • T.T. Lu et al.

    Mol. Cell.

    (2000)
  • T. Fujino et al.

    J. Lipid Res.

    (2004)
  • L.Z. Mi et al.

    Mol. Cell.

    (2003)
  • M. Downes et al.

    Mol. Cell.

    (2003)
  • K.M. Honorio et al.

    Bioorg. Med. Chem. Lett.

    (2005)
  • H. Gronemeyer et al.

    Nat. Rev. Drug Disc.

    (2004)
  • G.A. Francis et al.

    Annu. Rev. Physiol.

    (2003)
  • R. Pellicciari et al.

    J. Med. Chem.

    (2005)
  • D.J. Park et al.

    Science

    (1999)
  • Cited by (0)

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