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Materials and methods Docking and system Preparation The X-ray crystal structure and sequence of tyrosinase bound with tropolone and copper (PDBID: 2Y9X) were obtained from the RCSB Protein Data Bank ( 49

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The model was first fitted to the training concentrations (37.5 and 25 M doxorubicin), and then used to simulate the test concentrations (50, 12.5 and 10 M doxorubicin) as a means of blind validation, showing good accordance between the experimental and in silico outputs for all concentrations of doxorubicin