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首页> 外文期刊>RSC Advances >Synthesis, structure elucidation and DFT studies of a new coumarin-derived Zn(II) complex: in vitro DNA/HSA binding profile and pBR322 cleavage pathway
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Synthesis, structure elucidation and DFT studies of a new coumarin-derived Zn(II) complex: in vitro DNA/HSA binding profile and pBR322 cleavage pathway

机译：一种新的香豆素来源的Zn（II）配合物的合成，结构阐明和DFT研究：体外DNA / HSA结合概况和pBR322裂解途径

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摘要

A new mononuclear zinc complex 1 bearing the bioactive coumarin scaffold 5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde] chromene-2,7-dicarboxylic acid was synthesized, characterized by elemental analysis and spectroscopic techniques, and further analyzed by single-crystal X-ray diffraction. Density functional theory studies were performed using an ab initio Gaussian 09 software package with a B3LYP/6-31+ g(d, p) basis function. The in vitro DNA binding studies of complex 1 with calf-thymus DNA in TrisHCl buffer was studied by various biophysical techniques, which revealed that 1 binds to calf-thymus DNA non-covalently via electrostatic interactions. Competitive binding experiments showed that 1 has the ability to displace DNA-bound ethidium bromide. Compound 1 exhibits efficient photoinduced DNA cleavage with supercoiled pBR322 involving the hydrolytic cleavage pathway due to the presence of coordinated water molecules. Such synthetic hydrolytic nucleases, in particular those that cleave DNA with sequence selectivity different from that of the natural enzymes, are gaining considerable attention owing to their importance in biotechnology and drug design.
机译：合成了一种新的具有生物活性香豆素骨架5,10-dioxo-5,10-dihydrochromeno [5,4,3-cde] chromene-2,7-di羧酸的单核锌配合物1，通过元素分析和光谱技术表征，并通过单晶X射线衍射进一步分析。使用具有B3LYP / 6-31 + g（d，p）基函数的从头算高斯09软件包进行密度泛函理论研究。通过多种生物物理技术研究了TrisHCl缓冲液中小牛胸腺DNA与复合物1的体外DNA结合研究，结果表明1通过静电相互作用与小牛胸腺DNA非共价结合。竞争性结合实验表明1具有置换DNA结合的溴化乙锭的能力。由于存在配位水分子，化合物1显示出超螺旋的pBR322有效的光诱导DNA裂解，涉及水解裂解途径。由于它们在生物技术和药物设计中的重要性，这种合成的水解核酸酶，特别是那些以不同于天然酶的序列选择性切割DNA的核酸水解酶，引起了人们的极大关注。

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