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.
CITATION STYLE
Al Sharif, M., Tsakovska, I., Alov, P., Vitcheva, V., Diukendjieva, A., & Pajeva, I. (2019). Molecular modeling approach to study the PPARγ–ligand interactions. In Methods in Molecular Biology (Vol. 1966, pp. 261–289). Humana Press Inc. https://doi.org/10.1007/978-1-4939-9195-2_22
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