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首页> 外文期刊>Journal of Molecular Structure >Three Co(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, crystal structures, DFT studies, urease inhibition and molecular docking studies
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Three Co(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand: Synthesis, crystal structures, DFT studies, urease inhibition and molecular docking studies

机译：三种CO（II）复合物与SINTITEITE N2O4-供体BIS-SCHIFF碱配体：合成，晶体结构，DFT研究，脲酶抑制和分子对接研究

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摘要

Three new N204-donor bis-Schiff base Co(II) complexes, Co(C36H34N2O8)center dot 2CH(3)OH (1), Co(C2H34N2O8S2)center dot H2O (2) and Co(C40H36N4O8)center dot 3CH(3)OH (3) with distorted octahedral six-coordinate Co(II) centers were synthesized and determined by single crystal X-ray analysis. The X-ray crystallography shows that the metal atoms of three complexes are all six-coordinate with two nitrogen atoms from C=N groups, two oxygen atoms from ether groups and two carboxylic oxygen atoms in the mono-ligand, forming a distorted octahedral geometry. Theoretical studies of the three complexes were carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-31G basis set. The OFT studies indicate that the calculation is in accordance with the experimental results. Moreover, inhibition of jack bean urease by Co(Il) complexes 1-3 have also been investigated. At the same time, a docking analysis using a DOCK program was conducted to determine the probable binding mode by inserting the complexes into the active site of jack bean urease. The experimental values and docking simulation exhibited that the complex 3 showed strong inhibitory activity (IC50 = 16.43 +/- 2.35 mu M) and the structure-activity relationships were further discussed. (C) 2017 Elsevier B.V. All rights reserved.
机译：三个新的N204-供体BIS-Schiff基础CO（II）配合物，CO（C36H34N2O8）中心点2CH（3）OH（1），CO（C2H34N2O8S2）中心点H2O（2）和CO（C40H36N4O8）中心点3CH（3 ）OH（3）具有扭曲的八面体六坐标CO（II）中心被单晶X射线分析合成并确定。 X射线晶体学表明，三个络合物的金属原子是与来自C = n基团的两个氮原子的六个坐标，来自醚基的两个氧原子和单羧基中的两个羧基原子，形成扭曲的八面体几何形状。通过密度泛函理论（DFT）BECKE的三参数杂交（B3LYP）方法进行三种复合物的理论研究，采用6-31G基础组。 OFT研究表明，计算符合实验结果。此外，还研究了CO（IL）复合物1-3的抑制夹豆脲酶。同时，进行使用停靠程序的对接分析来通过将复合物插入千斤顶脲脲的有源部位来确定可能的绑定模式。实验值和对接模拟表明复合物3显示出强烈的抑制活性（IC50 = 16.43 +/-2.35μm），并进一步讨论了结构 - 活性关系。 （c）2017年Elsevier B.V.保留所有权利。

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  • 来源
    《Journal of Molecular Structure》 |2017年第2017期|共9页
  • 作者

    Wang Hu; Zhang Xia; Zhao Yu; Zhang Dongmei; Jin Fan; Fan Yuhua;

  • 作者单位

    Ocean Univ China Coll Chem and Chem Engn Minist Educ Key Lab Marine Chem Theory &

    Technol Qingdao Peoples R China;

    Ocean Univ China Coll Chem and Chem Engn Minist Educ Key Lab Marine Chem Theory &

    Technol Qingdao Peoples R China;

    Ocean Univ China Coll Chem and Chem Engn Minist Educ Key Lab Marine Chem Theory &

    Technol Qingdao Peoples R China;

    Ocean Univ China Coll Chem and Chem Engn Minist Educ Key Lab Marine Chem Theory &

    Technol Qingdao Peoples R China;

    Max Planck Inst Terr Microbiol Marburg Germany;

    Ocean Univ China Coll Chem and Chem Engn Minist Educ Key Lab Marine Chem Theory &

    Technol Qingdao Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 分子结构;
  • 关键词

    Co(II) complex; X-ray structure; DFT study; Urease inhibitor; Molecular docking;

    机译：CO（ii）复合物;X射线结构;DFT研究;脲酶抑制剂;分子对接;

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