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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：利多卡因和布洛芬酰胺-菲咯啉剂对铜（ii）配合物抗氧化活性的实验和理论评价

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A new copper( II ) complex, [Cu(LC)(Ibu-phen)(H _(2) O) _(2) ](ClO _(4) ) _(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 ~(1) H and ~(13) C 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˙, ABTS˙ ~(+) , HO˙ 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）配合物[Cu（LC）（Ibu-phen）（H _（2）O）_（2）]（ClO _（4））_（2）（LC：利多卡因，伊布芬：合成并表征了布洛芬酰胺-菲咯啉。通过体外实验和使用密度泛函理论（DFT）的理论计算，评估了游离配体和铜（II）配合物的抗氧化活性。通过〜（1）H和〜（13）NMR，FT-IR光谱，质谱，热重分析和元素分析鉴定了配体Ibu-phen和配合物的结构。还通过DPPH˙，ABTS˙〜（+），HOessa论文和EPR光谱评估了LC和Ibu-phen配体以及铜（II）配合物的抗氧化能力。实验结果表明，不同浓度下的自由基清除活性（RSA）依次降低：铜（II）络合物>抗坏血酸> LC> Ibu-phen。还通过DFT方法在M05-2X / 6-311 ++ g（2df，2p）// M05-2X / LanL2DZ理论水平上分析了所研究化合物的结构和电子性质。 ESP图和NPA电荷分布表明，在N和O杂原子上发现的高度负电荷区域使这些位点更易于与中心铜离子结合。铜（II）配合物的前沿轨道分布表明，HOMOs主要位于伊布-芬，而其LUMOs则位于LC。根据自然键轨道（NBO）分析，Cu（II）离子在与两个配体和两个水分子结合时充当电子受体。热化学性质包括键解离焓（BDE），电离能（IE），电子亲和力（EA），质子亲和力（PA），它们表征了三种常见的抗氧化机理，即氢转移（HT），单电子转移（SET）和质子损失（PL）最终在相同的理论水平下，在气相和水溶剂中计算出两个配体和铜（II）配合物。结果，对于铜（II）配合物获得的更高的EA和更低的BDE和PA值表明该配合物显示出比游离配体更高的抗氧化能力。

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