Evaluating the Performance of a Non-Bonded Cu²⁺ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors.

ABSTRACT: Tyrosinase (TYR) is a metalloenzyme classified as a type-3 copper protein, which is involved in the synthesis of melanin through a catalytic process beginning with the conversion of the amino acid l-Tyrosine (l-Tyr) to l-3,4-dihydroxyphenylalanine (l-DOPA). It plays an important role in the mechanism of melanogenesis in various organisms including mammals, plants, and fungi. Herein, we used a combination of computational molecular modeling techniques including molecular dynamic (MD) simulations and the linear interaction energy (LIE) model to evaluate the binding free energy of a set of analogs of kojic acid (KA) in complex with TYR. For the MD simulations, we used a dummy model including the description of the Jahn-Teller effect for Cu²⁺ ions in the active site of this enzyme.

SUBMITTER: Martins LS 

PROVIDER: S-EPMC7369908 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature