Structure of the selected compounds, results from the biological assays and MD simulations.

A Fig. Luciferase assays. Activation of PPARδ (A) and PPARγ (B) at the single concentration of the 5 selected ligands. B Fig. EC50 values of the compounds 1 and 2. C Fig. RMSD values for the protein backbone during the MD simulation. D Fig. RMSD values for the ligand atoms during the MD simulation. E Fig. Number of H-bonds between the selected ligands and the protein atoms during the MD simulation. A Table. 50 compounds selected by DOCK. These compounds were employed in the redocking analyses using GOLD and Surflex programs.
(ZIP)