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Substituted SOX (4a) occupies the binding pocket of HER-2 (PDB ID: 3PP0). (A) Binding pattern of the substituted SOX (4a) against human AKR1D1 (∆G: −7.27 Kcal/mol); (B) Binding pattern of doxorubicin against human CD44 (∆G: −8.94 Kcal/mol). Subpanels (a) represent the interaction of 4a and doxorubicin inside the active pocket of the target protein (represented as a red surface). Subpanels (b) show the 2D image of the interacting residues of the HER-2 with our drugs.
