Electronic Structures and Antibacterial Activity of Cu(Ⅱ) Complexes of Quinolones

曾兴业; 刘小平; 李雅萍

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Electronic Structures and Antibacterial Activity of Cu(Ⅱ) Complexes of Quinolones

更新时间：2026-09-14

- Electronic Structures and Antibacterial Activity of Cu(Ⅱ) Complexes of Quinolones
- 喹诺酮类Cu(Ⅱ)配合物的电子结构与抗菌活性
- Vol. 30, Issue 4, Pages: 359-364(2009)
- 作者机构：
  
  1. 华南农业大学理学院
  2. 华南农业大学测试中心
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2009
- 稿件说明：
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曾兴业, 刘小平, 李雅萍. Electronic Structures and Antibacterial Activity of Cu(Ⅱ) Complexes of Quinolones[J]. 2009, 30(4): 359-364.
DOI：

曾兴业, 刘小平, 李雅萍. Electronic Structures and Antibacterial Activity of Cu(Ⅱ) Complexes of Quinolones[J]. 2009, 30(4): 359-364. DOI：

摘要

对配合物1 Cu(oxo)(phen)Cl;2 Cu(oxo)(bipy)Cl;3 Cu(ppa)(bipy)Cl;4 Cu(ppa)(phen)Cl;5 Cu(pr-norf)(bipy)Cl;6 Cu(pr-norf)(phen)Cl用密度泛函(Density Functional Theory

DFT)法

在B3LYP/LanL2DZ水平上进行了理论计算研究.通过对得的到几何结构和电子结构参数分析

发现喹诺酮配合物与DNA结合时

主要是电子(或电子云)从DNA的HOMO转移到配合物的LUMO

且主要是共轭的N-N杂环配体插入DNA的碱基对发生相互作用

同时Cu()与DNA发生配位键合.配合物LUMO能量和前线轨道能级差(ΔEL-H)对其抗菌活性影响显著

LUMO的能量升高和ΔEL-H的降低都有利于配合物抗菌活性增强.

Abstract

Theoretical study on the complexes ①Cu(oxo)(phen)Cl

②Cu(oxo)(bipy)Cl

③Cu(ppa)(bipy)Cl

④Cu(ppa)(phen)Cl

⑤Cu(pr-norf)(bipy)Cl

⑥Cu(pr-norf)(phen)Cl was carried out by using the density functional theory(DFT) at B3LYP/LanL2DZ level.Through analyzing the electronic structure and geometry parameters which obtained from the calculation

it is found that electron(or electron cloud) from the DNA HOMOs transfers to the complexes LUMOs when quinolone complexes bind with DNA.And the conjugate N-N heterocycle ligands interact with the base pairs DNA by an insertion action as a main method and Cu(II) bind with DNA as coordination.The differential(ΔEL-H) between the complex LUMO energy and the frontier molecular orbital is a significant factor for their antibacterial activities

and increasing the LUMO energy and decreasing ΔEL-H are beneficial to enhance the complex antimicrobial activity.

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references

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