Table 4. Evaluation of binding affinity of tyrosinase and ligands from MD simulations using the solvent interaction energy (SIE) analysis.

Ligands	ΔGSIE (kcal/mol)	${\Delta E}_{\mathbf{SIE}}^{\mathbf{V\; DW}}$ (kcal/mol)	${\Delta E}_{\mathbf{SIE}}^{\mathbf{coulombic}}$ (kcal/mol)
Deoxyarbutin	−5.23 ± 0.29	−24.17 ± 2.02	−2.55 ± 0.96
Vanillic acid	−6.43 ± 0.37	−22.48 ± 2.01	16.00 ± 3.95

Notes.

Δ

G_SIE,binding energy

E^vdw

van der Waals contribution

E^coulombic

coulombic contribution