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. 2022 Aug 12;13(1):204–212. doi: 10.1016/j.apsb.2022.08.003

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Molecular docking and experimental validation of the APAP metabolites within the pocket of the identified protein thioredoxin. (A) 3D interaction diagram between the thioredoxin protein (PDB: 1ERU) and the metabolite intermediate NAPQI (pink)/NAPQI-F (purple). (B) 2D interaction diagram between NAPQI and the amino acids within thioredoxin. (C) 2D interaction diagram between NAPQI-F and the amino acids within thioredoxin. (D) Fluorescence polarization studies to confirm the binding of the oxidized APAP-FITC probe with human thioredoxin.