MP2//DFT calculations of interaction energies between acetaminophen and acetaminophen analogues and the aryl sulfotransferase active site

► We examine the interactions of acetaminophen-like molecules with aryl sulfotransferase. ► Competition for the active site of sulfotransferase may increase the toxicity of acetaminophen. ► MP2 was used to calculate the interactions between the ligands and the enzyme. ► Results agree with previous experimental results.