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Structural analyses of the apo-, ZS025-, ZS056-, ZS090-, ZS093-, and ZS252-bound XDH based on molecular dynamics simulation. The five inhibitors’ values of some parameters are illustrated as follows, including protein RMSD (A), ligand RMSD (B), Rg (C), SASA (D), RMSF (E), change in RMSF (F), the number of hydrogen bonds (G), and the number of pairs within 0.35 mm (H).
