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The crystal structures with the MIF-inhibitor complexes ended up applied as being the Preliminary templates for virtual screening. The Protein Preparation Wizard module in Schrödinger was employed to prepare Just about every MIF elaborate. The ligand located inside the Lively website between chains A and B was maintained. The complicated was then refined With all the OPLS force field [26]. Pro1, an essential nucleophilic residue, was protonated In line with experimental and theoretical benefits [27].
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The Glide module in Schrödinger was employed for molecular docking calculations [28]. The tautomers and protonation states in the ligands were being created at pH =seven.4 by LigPrep in Schrödinger and afterwards docked on the binding site of MIF by Glide in additional precision (XP) scoring method. The bounding box was centered about the cocrystallized ligand.
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