Modeling of molecular interaction between catechol and tyrosinase by DFT

In this study, the synthetic active site model of tyrosinase enzyme’s “(His3)Cu..OH..Cu(His3) arrangement” is constituted by applying the density functional theory (DFT) to reveal the enzymatic conversion of catechol in molecular basis. This is the first time the binding mechanisms of catechol in relation to the enzyme active site (met-tyrosinase) in a vacuum environment, explicit water, and solvent (ethanol, acetone)/water mixture have been...