Surface Binding and Channel Transport of Gold(I) Compounds in Human H-Ferritin

This study examines how gold(I)-based drugs interact with Human H-ferritin using molecular dynamics simulations. Auranofin and Aurothiomalate bind stably to cysteine residues on the protein surface without disrupting its structure. In contrast, the small cationic AuNHC can diffuse through the C3 channel into the ferritin cavity, while the bulkier anionic Aurothiomalate cannot. The results reveal a charge–size selectivity mechanism governing molecular transport in ferritin.