手性钌 (Ⅱ) 配合物与DNA作用性质的计算研究.

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. Kb (Λ-1) ＜ Kb (Δ-1) ＜ Kb (Λ-2) ＜ Kb (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. [ABSTRACT FROM AUTHOR]