Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies

Figure 3

Postdocking interactions between active site residues of PPAR gamma with ligand ((a) rosiglitazone, (b) ibrutinib, (c) sorafenib, (d) sunitinib, (e) erlotinib, (f) gefitinib, and (g) dabrafenib). (h) Binding from all the poses obtained from all the drugs used in this study. The protein is depicted in cartoon and surface representation view and ligands as sticks in the binding pocket. (i) Secondary structure of 2PRG with amino acid residues mapped obtained using PDBSum program. (j) Crystal structure of PPAR gamma with rosiglitazone showing the position of His323, His449, and Tyr473 from helices 5, 7, and 12, respectively.

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