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Computational investigation into properties of chiral Ru(Ⅱ) complexes with DNA

WU Ming;WANG Jun-En;MIAO Ti-Fang;Zhongxing Telecommunication Equipment Corporation;School of Chemistry and Materials Science,Huaibei Normal University;  
The interactions of chiral Ru(Ⅱ) polypyridyl complexes 1 and 2 with DNA were explored theoretically. Firstly, the DNA-docking models of chiral complexes 1 and 2 were constructed and optimized. The sequence of DNA binding affinity of chiral Ru(Ⅱ) complexes 1 and 2, i.e. K_b(Λ-1) K_b(Δ-1) K_b(Λ-2) K_b(Δ-2), was explained by the calculated DNA-binding energies. Besides, the sequence of DNA-cleavage efficiencies(?) of these complexes, i.e., ?(Λ-2) ?(Δ-2) ?(Λ-1) ?(Δ-1), were explained by the calculated electron-transfer activation energies and nature charges. Finally, the cause of DNA photolysis was analyzed by the molecular orbitals of docking structures.
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