Theoretical Study of the Interactions between Isolated DNA Bases and Various Groups IA and IIA Metal Ions by Ab Initio Calculations |
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Authors: | Seyed Majid Hashemianzadeh Shirin Faraji Amir Hossein Amin Sepideh Ketabi |
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Affiliation: | (1) Department of Chemistry, Iran University of Science and Technology, Tehran, Iran;(2) Department of Chemistry, Shahrood University of Technology, Shahrood, Iran |
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Abstract: | Summary. Interactions of the DNA bases adenine (A), guanine (G), cytosine (C), and thymine (T) with various metal ions (M) of groups IA and IIA of the periodic table of the elements were studied at the HF, MP2, and DFT levels of theory. The structures and thermodynamic stabilities of these species were studied at the gas phase. The calculations uphold that there exist two active sites in G and one in A, C, and T. The calculations also show that the O2 atom in T is a more active site for metal ion bindings than that in C. The stability energies for G … M complexes are larger than those for A … M complexes and the stability energies for T … M complexes are larger than those for C … M complexes. As z/r ratio for the metal ion increases, the interaction energy for the complex increases systematically. Thermodynamic quantities such as ΔH, ΔG, ΔS, and ln K were determined for each complexation reaction, [Base+M n+ →(Base … M) n+]. A, G, and C complexation reactions except for C … Rb+ are exothermic. The situation is quite different for T complexation reactions and all except for T … Be2+ and T … Mg2+ are endothermic. |
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Keywords: | . Nucleic acid bases Ab initio calculations Metal complexes. |
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