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QM/MM calculations Enzymesubstrate 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)

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doi: 10.1179/135100007X200182

Targeting glutamate neurotoxicity through dietary manipulation: potential treatment for migraine

Isoniazid-derived hydrazones featuring piperazine/piperidine rings: design, synthesis, and investigation of antitubercular activity