Modelling of the mushroom tyrosinase and its molecular dynamic (MD) simulations experiments in room and elevated temperatures and the docking interactions with nucleotides

摘要

In the present works, the modelling of the mushroom tyrosinase enzyme have been done and validated. Then after the energy minimization, the molecular dynamics (MD) simulation, without water molecules, of the model at room (300 K) and elevated (1000 K) temperatures have also been done and the deviation of kinetic, potential and the total energy were calculated. Finally using the same model preliminary docking experiments have done with aptameric DNA (ssDNA), where it was shown that the enzyme virtually interact with the nucleotide at least at two points with C32, with ASP76 and GLY313 where the distances calculated were 7.43 and 3.55 A, respectively. So the closest interaction point is GLY313 with C32.