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Equilibrium and site selective analysis for DNA threading intercalation of a new phosphine copper(I) complex: Insights from X-ray analysis, spectroscopic and molecular modeling studies.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-03-19 , DOI: 10.1016/j.saa.2020.118280 Nahid Shahabadi 1 , Farshad Shiri 1 , Saba Hadidi 2 , Kaveh Farshadfar 3 , Soraya Sajadimajd 4 , S Mark Roe 5
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-03-19 , DOI: 10.1016/j.saa.2020.118280 Nahid Shahabadi 1 , Farshad Shiri 1 , Saba Hadidi 2 , Kaveh Farshadfar 3 , Soraya Sajadimajd 4 , S Mark Roe 5
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To clarify the interaction of phosphine copper(I) complex with DNA, our study reports the synthesis of a new phosphine copper(I) complex, along with a detailed analysis of the geometry characterization and its interaction with double-stranded DNA. The triclinic phase Cu(PPh3)2(L)(I) with a tetrahedral geometry was identified as the product of the reaction of copper(I) iodide with (E,E)-N,N'-1,2-Ethanediylbis[1-(3-pyridinyl)methanimine] ligand and triphenylphosphine by single-crystal X-ray analysis. Molecular interaction of the synthesized complex with the calf thymus deoxyribonucleic acid (ct-DNA) was investigated in the physiological buffer (pH 7.4) by multi-spectroscopic approaches associated with a competitive displacement towards Hoechst 33258 and methylene blue (MB) as groove and intercalator probes. The fluorescence and UV/Vis results detected the formation of a complex-DNA adduct in the ground-state with a binding affinity in order of 104 M-1, which is in keeping with both groove binders and intercalators. The thermodynamic parameters, ΔS0 = -200.31 ± 0.08 cal/mol·K and ΔH0 = -63.11 ± 0.24 kcal/mol, confirmed that the van der Waals interaction is the main driving force for the binding process. Moreover, the ionic strength and pH effect experiments demonstrated the electrostatic interactions between the complex and DNA is negligible. Analysis of the molecular docking simulation declared the flat (E,E)-N,N'-1,2-Ethanediylbis[1-(3-pyridinyl)methanimine] part of the complex was inserted between the sequential A…T/A…T base pairs, while the phosphine substituents were located in the groove, i.e. threading intercalation. Besides, the cytotoxicity of the complex against the MCF-7 human breast cancer cells was detected at IC50 = 10 μg/mL.
中文翻译：
新型膦铜（I）络合物的DNA穿线插入的平衡和位点选择性分析：来自X射线分析，光谱和分子建模研究的见解。
为了阐明磷化氢铜（I）配合物与DNA的相互作用，我们的研究报告了一种新的磷化氢铜（I）配合物的合成，并详细分析了其几何特征及其与双链DNA的相互作用。具有四面体几何形状的三斜晶相Cu（PPh3）2（L）（I）被确定为碘化铜（I）与（E，E）-N，N'-1,2-乙二基双[ 1-（3-吡啶基）甲亚胺]配体和三苯基膦通过单晶X射线分析。通过多光谱方法研究了合成缓冲液与小牛胸腺脱氧核糖核酸（ct-DNA）的分子相互作用，该方法通过与Hoechst 33258和亚甲基蓝（MB）竞争性置换相关的多光谱方法在凹槽和插入剂中进行探针。荧光和UV / Vis结果检测到基态的复合DNA加合物的形成，具有104 M-1的结合亲和力，与凹槽粘合剂和嵌入剂均保持一致。热力学参数ΔS0= -200.31±0.08 cal / mol·K和ΔH0= -63.11±0.24 kcal / mol，证实范德华相互作用是结合过程的主要驱动力。此外，离子强度和pH效应实验表明，复合物与DNA之间的静电相互作用可忽略不计。分子对接模拟分析表明，络合物的平面（E，E）-N，N'-1,2-乙二基双[1-（3-吡啶基）甲亚胺]部分插入到顺序A…T / A…之间。 T碱基对，而膦取代基位于凹槽中，即穿插。除了，
更新日期：2020-03-19
中文翻译：
新型膦铜（I）络合物的DNA穿线插入的平衡和位点选择性分析：来自X射线分析，光谱和分子建模研究的见解。
为了阐明磷化氢铜（I）配合物与DNA的相互作用，我们的研究报告了一种新的磷化氢铜（I）配合物的合成，并详细分析了其几何特征及其与双链DNA的相互作用。具有四面体几何形状的三斜晶相Cu（PPh3）2（L）（I）被确定为碘化铜（I）与（E，E）-N，N'-1,2-乙二基双[ 1-（3-吡啶基）甲亚胺]配体和三苯基膦通过单晶X射线分析。通过多光谱方法研究了合成缓冲液与小牛胸腺脱氧核糖核酸（ct-DNA）的分子相互作用，该方法通过与Hoechst 33258和亚甲基蓝（MB）竞争性置换相关的多光谱方法在凹槽和插入剂中进行探针。荧光和UV / Vis结果检测到基态的复合DNA加合物的形成，具有104 M-1的结合亲和力，与凹槽粘合剂和嵌入剂均保持一致。热力学参数ΔS0= -200.31±0.08 cal / mol·K和ΔH0= -63.11±0.24 kcal / mol，证实范德华相互作用是结合过程的主要驱动力。此外，离子强度和pH效应实验表明，复合物与DNA之间的静电相互作用可忽略不计。分子对接模拟分析表明，络合物的平面（E，E）-N，N'-1,2-乙二基双[1-（3-吡啶基）甲亚胺]部分插入到顺序A…T / A…之间。 T碱基对，而膦取代基位于凹槽中，即穿插。除了，
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