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Updated: Jul 16, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists
Tao Zhang1, Jun-Hong Zhou, Liang-Wei Shi
1Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai 200032, PR China.
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.
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