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首页> 外文期刊>Arabian Journal for Science and Engineering. Section A, Sciences >Synthesis and Characterization for New Nanometer Cu(Ⅱ) Complexes, Conformational Study and Molecular Docking Approach Compatible with Promising in Vitro Screening
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Synthesis and Characterization for New Nanometer Cu(Ⅱ) Complexes, Conformational Study and Molecular Docking Approach Compatible with Promising in Vitro Screening

机译：新纳米Cu（Ⅱ）络合物，构象性研究与分子对接方法与体外筛查相容的合成与表征

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摘要

Synthesis for new Cu(Ⅱ) complexes from acetamidopyridine derivitives and their characterization. Applying analytical,spectral and conformational techniques, the characterization for all new synthesizes, was achieved. Equimolar ratio (1:1)was proposed for all complexes in which the ligands behaved as bidentate toward copper center. The molar conductivitymeasurements defined state of acetate presence according to coordination sphere. Two structural forms were proposed forfive complexes, square-planer and octahedral based on UV–Vis and ESR data. Conformational study was executed for allcompounds by DFT method in Gaussian 09 under 6-31G basis set. The optimal structural forms were obtained besides othersignificant files (log, chk & fchk). Also, functional parameters were calculated, to put a well view about physical features.QSAR parameters were obtained from HyperChem program, also to assert on some characteristics. MOE-docking module,which considered the most powerful program simulates interaction of tested compound with biological systems, was alsoused to strengthen the study. The data extracted orient to great expectation for biological efficiency of complexes againstbreast cancer cells. The most shining point was the anticancer screening results, which reflect vigorous toxic behavior formost tested complexes against breast cancer cell line that actually exceeds than doxorubicin itself.
机译：乙酰胺吡啶衍生物的新型Cu（Ⅱ）复合物的合成及其表征。应用分析，谱和构象技术，实现了所有新合成的表征。等摩尔比（1：1）提出了所有配合物，其中配体表现为双齿向铜中心。摩尔电导率测量根据协调球的测量定义的醋酸盐存在状态。提出了两种结构形式基于UV-VIS和ESR数据的五种复合物，平方体和八面体。为所有人执行了构象研究通过6-31G下的高斯09中的DFT方法化合物。除了其他的其他结构形式是最佳的结构形式重要文件（日志，chk＆fchk）。此外，计算了功能参数，以便对物理特征进行众所周知。QSAR参数是从超象计划获得的，也可以在一些特征上断言。 Moe-Pocking模块，考虑到最强大的程序模拟测试化合物与生物系统的相互作用，也是用来加强研究。数据提取了定向，以期望复合物的生物学效率乳腺癌细胞。最闪亮的点是抗癌筛查结果，这反映了剧烈有毒行为大多数测试的复合物，其实际超过多码本身的乳腺癌细胞系。

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