2.5. Molecular docking
LibDock
For docking, the crystal structures of subtypes of Peroxisome Proliferator-Activated Receptor: PPARα (PDB ID: 3VI8), PPARγ (PDB ID: 6ENQ) and PPARδ (PDB ID: 3SP9) were acquired from Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) in pdb format. The proteins were prepared for docking and dynamic studies. The PPARα and PPARγ were modeled due to the missing residues using PDB ID: 3VI8 and 6ENQ as a template, respectively. The residues at Ω-loop 196–202(3VI8) and 260–275 (6ENQ) were missing. The Ω-loop is a highly flexible and disordered region of LBD of PPARs, due to which it remained unmodelled. The Ω-loop works as a gate to the ligand binding pocket and moves substantially during the conformational rearrangement that accompanies ligand binding to the LBD [The LibDock protocol under the protein-ligand interaction section in DS was used for molecular docking. The LibDock is a high-throughput algorithm [