Cyclododecane and cyclotridecane complexes with cobalt as potent histidine chelators: A theoretical study

Density functional theory calculations have been employed to study the interaction between cyclododecane and cyclotridecane derivatives complexing cobalt and interacting with histidine. The results suggest that some of these derivatives have high molecular affinities toward histidine, higher than in the commonly used iminodiacetate-cobalt system. Those derivatives may become new, potent chelators for use in the immobilized-metal-ion-affinity chromatography to immobilize and/or purify peptides and proteins.