Exploring Novel Modified Vitamin B12 as a Drug Carrier: Forecast from Density Functional Theory Modeling

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Abstract
Three non-native derivatives of vitamin B12 with imidazole, ethylenediamine, and pyrazine as cobalt(III) β-ligands were characterized by applying the BP/def2-TZVP density functional method. The binding of all three ligands is thermodynamically favorable. It is proposed that their synthesis might be possible from aquacobalamin as a starting form of vitamin B12, as has been done in the case of an imidazole derivative of B12 (Hannibal et al. Inorg. Chem. 2007, 46, 3613–3618). Furthermore, the possibility of the formation of their conjugates with cisplatin is investigated. The proposed β-ligands may serve as bridging ligands, binding to the platin ion as N-donors. In parallel, the calculations are done for the previously synthetized B12–cisplatin adduct with CN– as a bridging ligand and are compared with available experimental data, allowing assessment of the applied computational protocol. A good agreement between the computed and experimental structural parameters is obtained. In each of the studied structures, the Co−β-ligand bond is weaker than the Pt−β-ligand bond.

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