First‐Principles Insights Into the Stability of Iron(III) Oxide Complexes: A Comparative Study of Sucrose and Maltose Ligands

Iron‐carbohydrate complexes are vital in anemia treatment, with iron‐sucrose being a leading formulation. Despite sucrose and maltose, both being disaccharides, sucrose is clinically preferred over maltose. This study explores the structural and thermodynamic basis for this preference by comparing interactions of iron(III)‐oxide clusters with sucrose and maltose. While current iron‐sucrose drugs typically involve iron(III) oxide hydroxide, we focus on iron‐oxide clusters to explore the fundamental factors influencing clusters stability and structure in the presence of these sugars. To our knowledge, this is the first computational comparison of these sugars in this context, revealing molecular interactions that inform the design of improved iron‐based therapies.