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Bi- and trinuclear copper(I) compounds of 2,2,5,5-tetramethyl-imidazolidine-4-thione and 1,2-bis(diphenylphosphano)ethane: Synthesis, crystal structures, in vitro and in silico study of antibacterial activity and interaction with DNA and albumins.
Journal of Inorganic Biochemistry ( IF 3.8 ) Pub Date : 2019-06-08 , DOI: 10.1016/j.jinorgbio.2019.110750
Despoina Anastasiadou 1 , George Psomas 1 , Stavros Kalogiannis 2 , George Geromichalos 1 , Antonios G Hatzidimitriou 1 , Paraskevas Aslanidis 1
Affiliation  

Herein we report on the synthesis, molecular structures, DNA-binding properties and antibacterial activity of four new copper(I) mixed-ligand complexes obtained by reacting copper(I) halides or [Cu(CH3CN)4](BF4) with 1,2-bis(diphenylphosphano)ethane (dppe) and 2,2,5,5-tetramethylimidazolidine-4-thione (tmimdtH). Depending on the nature of the halide, the resulting compounds adopt two different structural motifs. Thus, using CuCl or CuBr, doubly dppe-bridged symmetrical dimmers of type [(κ-S-tmimdtH)XCu(μ-dppe)2CuX(κ-S-tmimdtH)] are formed, while in the case of CuI, a rare example of a trinuclear complex was isolated, in which the Cu atom of a CuI(tmimdtH) moiety is linked by two bridging dppe units with the two Cu atoms of a cluster-type Cu2I2(dppe) core. On the other hand, [Cu(CH3CN)4](BF4) reacts with the anion of tmimdtH in the presence of dppe to form a binuclear complex consisting of two (dppe)Cu(tmimdt) units linked together by the P atoms of a dppe bridging ligand. The complexes show significant in vitro antibacterial activity against certain bacterial strains. An intercalative mode is suggested as the most probable interaction fashion of the compounds with calf-thymus (CT) DNA, monitored directly via UV-vis spectroscopy, DNA-viscosity measurements and indirectly via their competition with ethidium bromide for DNA as studied by fluorescence emission spectroscopy. The binding of the complexes to human (HSA) and bovine serum albumin (BSA) is tight. In order to explain the described in vitro activity of the compounds, we adopted molecular docking studies on the crystal structure of HSA, BSA, CT DNA and DNA-gyrase.

中文翻译:

2,2,5,5-四甲基-咪唑烷-4-硫酮和1,2-双(二苯基膦基)乙烷的双核和三核铜(I)化合物:合成,晶体结构,体外和计算机模拟的抗菌活性以及与DNA和白蛋白的相互作用。

在这里,我们报道了通过卤化铜(I)或[Cu(CH3CN)4](BF4)与1的反应获得的四种新型铜(I)混合配体配合物的合成,分子结构,DNA结合特性和抗菌活性。 2-双(二苯基膦基)乙烷(dppe)和2,2,5,5-四甲基咪唑烷-4-硫酮(tmimdtH)。根据卤化物的性质,所得化合物采用两种不同的结构基序。因此,使用CuCl或CuBr,可形成[(κ-S-tmimdtH)XCu(μ-dppe)2CuX(κ-S-tmimdtH)]类型的双dppe桥对称二聚体,而在CuI的情况下,则很少见分离出三核配合物的一个例子,其中CuI(tmimdtH)部分的Cu原子通过两个桥接dppe单元与簇状Cu2I2(dppe)核心的两个Cu原子相连。另一方面,[Cu(CH3CN)4](BF4)在dppe的存在下与tmimdtH的阴离子反应,形成由两个(dppe)Cu(tmimdt)单元组成的双核络合物,这些单元通过dppe桥联配体的P原子连接在一起。该复合物对某些细菌菌株显示出显着的体外抗菌活性。建议插入模式是化合物与小牛胸腺(CT)DNA最可能的相互作用方式,可通过紫外-可见光谱,DNA粘度测量直接监测,以及通过与溴化乙锭竞争DNA间接检测,如荧光发射研究光谱学。复合物与人(HSA)和牛血清白蛋白(BSA)的结合紧密。为了解释所述化合物的体外活性,我们对HSA,BSA,
更新日期:2019-06-08
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