Figure 2.

(A) XP-Glide predicted binding mode of 3f in the active site of COX-2 (PDB ID: 3LN1); (B) Overlay of docked conformation of 3f on docked conformation of celecoxib (yellow) in the active site of COX-2. Important amino acids are depicted as sticks with the atoms colored as carbon (green), hydrogen (white), nitrogen (blue), oxygen (red), sulfur (yellow), whereas the ligands are shown with the same color scheme as above except for carbon atoms are represented in yellow for 3f and orange for celecoxib. Fluorine atoms in 3f are represented in light green and chlorine atom is represented in dark green. Red dotted lines represent hydrogen bonding.