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Molecular simulation of the interaction between C-terminal active site in TrxR with SGs, DPPen, and DPPro compounds. Molecular docking exercises were conducted for (A) 6-SG, (B) 3-Ph-3-SG, (C) 2,2′-diOH-5,5′-diF-DPPen, and (D) 2-OH-5-F-DPPro, with the ligand interaction maps of the top five poses obtained for each ligand presented in descending order.
