2.6. Molecular Docking Site

Molecular docking was performed by a PyMOL plug-in—NRGsuite [22]—under the PyMOL version 1.8 environment. This included the detection of surface cavities in protein and was used as a target binding site for docking simulations. The structures of COX-2 bound with ibuprofen were downloaded from the protein data bank (PDB) database [23], and ibuprofen was separated from COX-2 in PyMOL for further docking analysis.