Figure 1

Molecular docking analysis of the binding mode of phenol in both non-ionized and ionized states inside the peroxidase active sites of human COX-1 and COX-2 with PPIX^•+Fe^IV=O and PPIX²⁺Fe^III. The protein structures are shown as solid ribbons. Carbon atoms in PPIX^•+Fe^IV=O and PPIX²⁺Fe^III are colored in green, nitrogen in blue, oxygen in red, hydrogen in white, and iron in bice. Carbon atoms in phenol are colored in yellow, oxygen in red and hydrogen in white. In addition, the dash line corresponds to the distance between phenol’s oxygen atom and iron in PPIX^•+Fe^IV=O or PPIX²⁺Fe^III.