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Upon binding the substrate Trx, the C-terminal arm most likely turns to the surface and reduces Trx (20 apart, Figs 3 and 4)

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Abbreviations BBB: Bloodbrain barrier CNS: Central nervous system FMO: Frontier molecular orbital GPx4: Glutathione peroxidase 4 MD: Molecular dynamic MM/GBSA: Molecular mechanics with generalized Born and surface area solvation MolSA: Molecular surface area MS: Multiple sclerosis PSA: Polar surface area QSAR: Quantitative structureactivity relationship rGyr: Radius of gyration RMS: Root mean squared RMSD: Root mean square deviation RMSF: Root mean square fluctuation SASA: Solvent accessible surface area References B.K.T

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