A COMPUTATIONAL INVESTIGATION OF THE DECAY MECHANISM OF THE REACTION PRODUCT OF ANTHRANILATE DIOXYGENASE (ANTHRANILIC ACID DIOL)

Anthranilate diol is a non-aromatic dihydrodiol produced during the enzymatic degradation of anthranilate by anthranilate dioxygenase. The anthranilate diol is generally accepted to decompose spontaneously to catechol, thus regaining aromaticity. The present study employs density functional (DFT), Hartree-Fock (HF) and AM1 calculations to examine the mechanism of anthranilate diol decomposition.