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.
MeSH terms
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Benzene Derivatives / chemistry*
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Benzene Derivatives / pharmacology
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Bile Acids and Salts / chemistry
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Bile Acids and Salts / pharmacology
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Computer Simulation*
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DNA-Binding Proteins / agonists*
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Drug Design
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Humans
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Models, Molecular
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Molecular Structure
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Protein Binding
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Quantitative Structure-Activity Relationship*
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Receptors, Cytoplasmic and Nuclear / agonists*
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Transcription Factors / agonists*
Substances
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Benzene Derivatives
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Bile Acids and Salts
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DNA-Binding Proteins
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Receptors, Cytoplasmic and Nuclear
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Transcription Factors
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fexaramine
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farnesoid X-activated receptor