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Modeling of Doxorubicin Structure The two-dimensional structure of doxorubicin (Figure 1) was downloaded (DB00997) in .mol format from Drug Bank database ( and converted to Protein Data Bank (PDB) file format (.pdb) for 3D modeling using PEP-FOLD3.5 and docking analysis using Autodock 4.2 tools.23 The doxorubicin model was also subjected to the CHARMm24 energy minimization protocol in Discovery Studio Visualizer 2021 [BIOVIA, 2021]