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首页> 外文期刊>RSC Advances >Experimental and theoretical evaluation on the antioxidant activity of a copper(ii) complex based on lidocaine and ibuprofen amide-phenanthroline agents
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Experimental and theoretical evaluation on the antioxidant activity of a copper(ii) complex based on lidocaine and ibuprofen amide-phenanthroline agents

机译：基于利多卡因和布洛芬酰胺 - 菲咯啉代理剂的铜（II）复合物抗氧化活性的实验与理论评价

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摘要

A new copper(II) complex, [Cu(LC)(Ibu-phen)(H2O)(2)](ClO4)(2) (LC: lidocaine, Ibu-phen: ibuprofen amide-phenanthroline), was synthesized and characterized. The antioxidant activities of the free ligands and the copper(II) complex were evaluated by in vitro experiments and theoretical calculations using density functional theory (DFT). Structures of the ligand Ibu-phen and the complex were identified by H-1 and C-13 NMR, FT-IR spectroscopies, mass spectrometry, thermogravimetric analysis and elemental analysis. The antioxidant potentials of LC and Ibu-phen ligands as well as copper(II) complex were also evaluated by DPPH center dot, ABTS(center dot+), HO center dot essays and EPR spectroscopy. The experimental results show that the radical scavenging activity (RSA) at various concentrations is decreased in the following order: copper(II) complex > ascorbic acid > LC > Ibu-phen. Structural and electronic properties of the studied compounds were also analyzed by DFT approach at the M05-2X/6-311++ g(2df, 2p)//M05-2X/LanL2DZ level of theory. ESP maps and NPA charge distributions show that the highly negative charge regions found on the N and O heteroatoms make these sites more favorable to bind with the central copper ion. Frontier orbital distributions of copper(II) complex indicate that HOMOs are mainly localized at Ibu-phen, while its LUMOs are distributed at LC. Based on natural bond orbitals (NBO) analyses, Cu(II) ion plays as electron acceptor in binding with the two ligands and two water molecules. Thermochemical properties including bond dissociation enthalpy (BDE), ionization energy (IE), electron affinity (EA), proton affinity (PA) characterizing three common antioxidant mechanisms i. e. hydrogen transfer (HT), single electron transfer (SET) and proton loss (PL) were finally calculated in the gas phase and water solvent for two ligands and the copper(II) complex at the same level of theory. As a result, the higher EA and lower BDE and PA values obtained for copper(II) complex show that the complex shows higher antioxidant potential than the free ligands.
机译：一种新的铜（II）络合物，[Cu（LC）（IBU-Phen）（H 2 O）（2）（2）（2）（LC：LiDocaine，IBU-Phen：布洛芬酰胺 - 菲咯啉）被合成和表征。通过使用密度功能理论（DFT）的体外实验和理论计算评估游离配体和铜（II）复合物的抗氧化活性。通过H-1和C-13 NMR，FT-IR光谱，质谱，热重分析和元素分析鉴定了配体IBU-pen和复合物的结构。 LC和IBU-Phen配体以及铜（II）复合物的抗氧化电位也通过DPPH中心点，ABTS（中心点+），HO中心点散文和EPR光谱评估。实验结果表明，各种浓度下的自由基清除活性（RSA）按以下顺序降低：铜（II）复合物>抗坏血酸> LC> IBU-Phen。在M05-2X / 6-311 ++ G（2dF，2p）// m05-2x / lanl2dz理论水平的DFT方法中也通过DFT方法分析了所研究化合物的结构和电子性质。 ESP地图和NPA电荷分布表明，N和O杂原子上的高负电荷区域使这些位点更有利地与中央铜离子结合。 Frontier Orbital铜（II）复合物的分布表明Homos主要是IBU-Pen的局部化，而其Lumos在LC分布。基于天然键（NBO）分析，Cu（II）离子作为电子受体与两个配体和两个水分子结合。热化学性质，包括粘合解离焓（BDE），电离能量（IE），电子亲和力（EA），质子亲和力（PA）表征三种常见的抗氧化机制I。 e。最终在同一理论水平的两个配体和铜（II）复合物中，最终在气相和水溶剂中计算氢转移（HT），单电子转移（设定）和质子损失（PL）。结果，对铜（II）复合物获得的较高的EA和低级BDE和PA值表明该复合物显示出比游离配体更高的抗氧化潜力。

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  • 来源
    《RSC Advances》 |2019年第6期|共16页
  • 作者

    Tabrizi Leila; Duy Quang Dao; Thuy An Vu;

  • 作者单位

    Natl Univ Ireland Sch Chem Univ Rd Galway H91 TK33 Ireland;

    Duy Tan Univ Inst Res &

    Dev 03 Quang Trung Da Nang 550000 Vietnam;

    Duy Tan Univ Fac Environm &

    Chem Engn 03 Quang Trung Da Nang 550000 Vietnam;

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  • 正文语种 eng
  • 中图分类 化学;
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