Computational investigation into properties of chiral Ru(Ⅱ)complexes with DNA
The interactions of chiral Ru(Ⅱ)polypyridyl complexes 1 and 2 with DNA were explored theoretical-ly.Firstly,the DNA-docking models of chiral complexes 1 and 2 were constructed and optimized.The se-quence of DNA binding affinity of chiral Ru(Ⅱ)complexes 1 and 2,i.e.Kb(∧-1)＜Kb(△-1)＜Kb(∧-2)＜Kb(△-2),was explained by the calculated DNA-binding energies.Besides,the sequence of DNA-cleavage efficiencies(φ)of these complexes,i.e.,φ(∧-2)＞φ(△-2)＞φ(∧-1)＞φ(△-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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