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

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• 作者：Dorota Rutkowska-Zbik ; Gabriela Mazur ; Agnieszka Drzewiecka-Matuszek ; 艁ukasz Orze艂 ; Gra偶yna Stochel
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：August 22, 2013
• 年：2013
• 卷：117
• 期：33
• 页码：9655-9661
• 全文大小：303K
• 年卷期：v.117,no.33(August 22, 2013)
• ISSN：1520-5207

文摘

Three non-native derivatives of vitamin B₁₂ with imidazole, ethylenediamine, and pyrazine as cobalt(III) 尾-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鈥?618). Furthermore, the possibility of the formation of their conjugates with cisplatin is investigated. The proposed 尾-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鈥揷isplatin adduct with CN^{鈥?/sup> 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鈭捨?ligand bond is weaker than the Pt鈭捨?ligand bond.}