Structural features localizing the ferroptosis inhibitor GIF-2197-r to lysosomes

, density functional theory computation demonstrates that they can form stable monodentate complexes with a hydrated ferrous ion, likely due to the highly electron-rich nature of the (dialkylamino)phenyl ring. Furthermore, the results suggest that the aliphatic tertiary amine moiety contributes to stabilizing the complexation. These findings could prove useful for developing improved lysosomotropic ferroptosis inhibitors for neurodegenerative diseases.