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Molecular docking study of tyrosinase inhibitors using ArgusLab 4.0.1 : A comparative study

Prasan Tangyuenyongwatana, Nathjanan Jongkon

Abstract


We conducted a docking study with ArgusLab 4.0.1, a free molecular docking software, on tyrosinase inhibitors comparing with AutoDock 4 and AutoDock VINA. In this study, hydroxyl substituted 2-phenyl-naphthalenes (a group of modified structure based on oxyresveratrol and resveratrol) were docking with tyrosinase enzyme (3NQ1) with genetic algorithm (GA) in ArgusLab, AutoDock 4 and AutoDock VINA, respectively. The binding energies were correlated with the inhibition concentrations (IC50) and ArgusLab performed the best linear correlation coefficient of 0.8865 while AutoDock 4 and AutoDock VINA obtained 0.6849 and 0.7805, respectively. From the results, all inhibitors stayed near the entrance of the active site to prevent the substrate binding and showed no interaction with copper atoms in the enzyme. In this study, we found that ArgusLab is an easy to use program with high-speed calculation and has an accessible user-interface even by beginners in molecular docking.

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