Probing DNA-Cleavage Efficiencies of Copper(II) Complexes: A Computational Perspective.
Probing DNA-Cleavage Efficiencies of Copper(II) Complexes: A Computational Perspective.
复制标题
探究铜 (II) 配合物的 DNA 切割效率：计算视角。
作者：
Qian L;Miao T;Xu L
使用密度泛函理论 (DFT) 对 Cu(II) 配合物 1-3 的 DNA 切割效率进行了理论研究。通过对接程序使优化的Cu(II)配合物与谷胱甘肽(GSH)和抗坏血酸(VC)结合，从而获得相应的对接结构。为了预测 DNA 切割效率，通过 DFT 进一步优化了 Cu(II) 复合物与 GSH 和 VC 的对接结构。计算了从 GSH 到复合物的电子活化能、这些复合物的氧化还原电位以及这些复合物与 GSH 和 VC 的结合能。预测了复合物切割 DNA 的效率，发现与实验结果一致。最后，分析了对接结构（GSH-复合物）的三个占据分子轨道，并且复合物的DNA切割能力也可以通过三个占据轨道上的电子分布来解释。这项工作对于理解 Cu(II) 复合物的 DNA 裂解机制具有重要意义，这可能有助于未来设计新型抗癌 Cu(II) 复合物。
Theoretical studies on DNA-cleavage efficiencies of Cu(II) complexes1–3were carried out using density functional theory (DFT). The optimized Cu(II) complexes were allowed to bind to glutathiones (GSH) and ascorbic acids (VC) by the docking program so that corresponding docking structures can be obtained. To predict DNA-cleavage efficiencies, the docking structures of Cu(II) complexes with GSH and VC were further optimized by DFT. The activation energies of electrons from GSH to complexes, the redox potentials of these complexes, and binding energies of these complexes with GSH and VC were calculated. The efficiencies of complexes cleaving DNA were predicted and found to be in agreement with the experimental results. Finally, three occupied molecular orbitals of docking structures (GSH–complexes) were analyzed, and the DNA-cleavage abilities of complexes were also explained by the electron distribution on the three occupied orbitals. This work has important implications understanding the DNA-cleavage mechanism of Cu(II) complexes, which might be helpful for designing novel anticancer Cu(II) complexes for the future.