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(2024) Impact of aging and ergothioneine pre-treatment on naphthalene toxicity in lung

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QM/MM calculations Enzyme–substrate complexes were generated through molecular docking using the GOLD software 76 (ChemScore fitness function) on the crystal structure of PtGSTF8 preserving crystallographic Na + ions and flav-3-on-4-ol coordinates optimized at the B3LYP/6-31 G(d) quantum mechanical level (see below for details)