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含大体积配体：双[N-(对甲苯基)亚氨基]苊烯的混合配体铜(II)配合物的溶剂致变色、DNA结合、抗肿瘤活性及分子模拟研究

Solvatochromism, DNA binding, antitumor activity and molecular modeling study of mixed-ligand copper(II) complexes containing the bulky ligand: bis[N-(p-tolyl)imino]acenaphthene.

作者信息

El-Ayaan Usama, Abdel-Aziz Alaa A-M, Al-Shihry Shar

机构信息

Department of Chemistry, Faculty of Science, Mansoura University, Mansoura 35516, Egypt.

出版信息

Eur J Med Chem. 2007 Nov-Dec;42(11-12):1325-33. doi: 10.1016/j.ejmech.2007.02.014. Epub 2007 Mar 2.

DOI:10.1016/j.ejmech.2007.02.014
PMID:17428583
Abstract

Four mixed-ligand copper(II) complexes of the nitrogen ligand bis[N-(p-tolyl)imino]acenaphthene 1 (p-Tol-BIAN). These complexes, namely Cu(p-Tol-BIAN)22 2, Cu(p-Tol-BIAN)(acac) 3, [Cu(p-Tol-BIAN)Cl2] 4 and Cu(p-Tol-BIAN)(AcOH)(2)2 5, were prepared and characterized. Solvatochromism of the novel copper complexes in various solvents has been studied. Molecular mechanics (MM+) and molecular dynamic simulations have been performed to learn more about the solvatochromic behaviour and the DNA binding affinity of these complexes.

摘要

四种含氮配体双[N-(对甲苯基)亚氨基]苊（p-Tol-BIAN）的混合配体铜（II）配合物。制备并表征了这些配合物，即高氯酸铜Cu(p-Tol-BIAN)₂₂ 2、高氯酸铜Cu(p-Tol-BIAN)(acac) 3、二氯合铜[Cu(p-Tol-BIAN)Cl₂] 4和高氯酸铜Cu(p-Tol-BIAN)(AcOH)(2)₂ 5。研究了新型铜配合物在各种溶剂中的溶剂化显色现象。进行了分子力学（MM+）和分子动力学模拟，以进一步了解这些配合物的溶剂化显色行为和DNA结合亲和力。

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