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Updated: Jan 25, 2026

A BW Reporter System for Studying Receptor-Ligand Interactions
Published on: January 7, 2019
Molecular Modeling Approach to Study the PPARγ-Ligand Interactions
Merilin Al Sharif1, Ivanka Tsakovska1, Petko Alov1
1Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria.
Abstract:
The chapter is focused on methods relevant for predictive toxicology and computer-aided drug design (adverse outcome pathway development, pharmacophore modeling, docking, and 3D QSAR analysis) and applied to study interactions between peroxisome proliferator-activated receptor γ (PPARγ) and its ligands. The methods have been combined to develop an integrated in silico approach allowing both to predict potential PPARγ-mediated hepatotoxicity of receptor's full agonists, thus supporting hazard characterization, and to identify naturally derived antidiabetic triterpenoids potentially acting through PPARγ partial agonism.
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