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Theoretical Studies on DNA-Cleavage Mechanism of Copper(II) Complexes: Probing Generation of Reactive Oxygen Species
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1021/acs.jcim.8b00055 Tifang Miao 1, 2 , Qinghua Deng 1 , Hui Gao 3 , Xianliang Fu 1 , Shuang Li 1
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1021/acs.jcim.8b00055 Tifang Miao 1, 2 , Qinghua Deng 1 , Hui Gao 3 , Xianliang Fu 1 , Shuang Li 1
Affiliation
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Theoretical studies on DNA-cleavage properties of [Cu(bba)(diimine)] 1–4 have been carried out using density functional theory (DFT) and docking methods. The optimized structures of Cu(II) complexes were docked into DNA, glutathiones (GSH), and ascorbic acids (VC) so that the corresponding docking models were obtained. To explore DNA-cleavage properties of Cu(II) complexes, the docking models of complexes with GSH and VC were further optimized using DFT method, while the docking models of complexes with DNA were optimized using QM/MM method because DNA is a supramolecular system. The rate constants ket between complexes and DNA, GSH, and VC, oxidation–reduction potentials of complexes, and binding energies of complexes with GSH and VC were computed. The DNA-cleavage abilities of Cu(II) complexes in the presence VC, GSH, and H2O2 were explored and the experimental results could be reasonably explained. Finally, the DNA-cleavage mechanism of Cu(II) complexes was described in detail, which would contribute to future design of novel anticancer Cu(II) complexes.
中文翻译：
铜（II）配合物的DNA裂解机理的理论研究：探测活性氧的生成
上的[铜（BBA）（二亚胺）] DNA切割性质的理论研究1 - 4已经进行了使用密度泛函理论（DFT）和对接方法。将Cu（II）配合物的优化结构对接到DNA，谷胱甘肽（GSH）和抗坏血酸（VC）中，从而获得了相应的对接模型。为了探索Cu（II）配合物的DNA裂解特性，使用DFT方法进一步优化了与GSH和VC配合物的对接模型，而由于QM / MM方法优化了与DNA配合物的对接模型，因为DNA是超分子系统。速率常数k et在复合物与DNA，GSH和VC之间，计算复合物的氧化还原电位，以及复合物与GSH和VC的结合能。探索了在VC，GSH和H 2 O 2存在下Cu（II）配合物的DNA裂解能力，并可以合理地解释实验结果。最后，详细描述了铜（II）配合物的DNA切割机制，这将有助于未来的新型抗癌铜（II）配合物的设计。
更新日期：2018-03-12
中文翻译：
铜（II）配合物的DNA裂解机理的理论研究：探测活性氧的生成
上的[铜（BBA）（二亚胺）] DNA切割性质的理论研究1 - 4已经进行了使用密度泛函理论（DFT）和对接方法。将Cu（II）配合物的优化结构对接到DNA，谷胱甘肽（GSH）和抗坏血酸（VC）中，从而获得了相应的对接模型。为了探索Cu（II）配合物的DNA裂解特性，使用DFT方法进一步优化了与GSH和VC配合物的对接模型，而由于QM / MM方法优化了与DNA配合物的对接模型，因为DNA是超分子系统。速率常数k et在复合物与DNA，GSH和VC之间，计算复合物的氧化还原电位，以及复合物与GSH和VC的结合能。探索了在VC，GSH和H 2 O 2存在下Cu（II）配合物的DNA裂解能力，并可以合理地解释实验结果。最后，详细描述了铜（II）配合物的DNA切割机制，这将有助于未来的新型抗癌铜（II）配合物的设计。
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