Palladium(II) and platinum(II) complexes containing benzimidazole ligands: Molecular structures, vibrational frequencies and cytotoxicity
Palladium(II) and platinum(II) complexes containing benzimidazole ligands: Molecular structures, vibrational frequencies and cytotoxicity
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DOI：
10.1016/j.molstruc.2011.02.014
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发表时间：
2011-04-05
影响因子：
3.8
通讯作者：
Mansour, Ahmed M.
中科院分区：
文献类型：
--
作者：
Ghani, Nour T. Abdel;Mansour, Ahmed M.
合成了具有潜在抗癌活性的（1H-苯并咪唑-2-基甲基）-（4-甲基苯基）-胺（L-1）、（1H-苯并咪唑-2-基甲基）-（4-甲基苯基）-胺（L-2）及其钯（II）、铂（II）配合物，并利用多种物理化学方法对其结构进行了表征。利用密度泛函理论进行了几何优化、振动归属、H-1 NMR、电荷分布和分子轨道描述HOMO和LUMO的理论计算。自然键轨道分析（NBO）方法进行，以提供有关的类型的杂交和所研究的复合物中的键合的性质的细节。强配位键（LP（1）N11 -> sigma（+）（M-C122））和（LP（1）N21 -> sigma（+）（M-C123））（M = Pd或Pt）是由氮原子上的孤对轨道向受体金属分子轨道提供电子密度而产生的。实验结果和计算的分子参数揭示了正方形平面几何形状周围的金属中心通过吡啶型氮的苯并咪唑环和仲氨基和两个氯原子。采用非等温方法计算了活化热力学参数。合成的配体，在其金属配合物相比，筛选其抗菌活性。此外，所研究的复合物显示出与顺铂相当的对三种不同来源的细胞系，乳腺癌（MCF-7）、结肠癌（HCT）和人肝细胞癌（Hep-G2）的活性。(C)2011 Elsevier B. V.保留所有权利。
(1H-benzimidazol-2-ylmethyl)-(4-methoxyl-phenyl)-amine (L-1), (1H-benzimidazol-2-ylmethyl)-(4-methyl-phenyl)-amine (L-2) and their Pd(II) and Pt(II) complexes have been synthesized as potential anticancer compounds and their structures were elucidated using a variety of physico-chemical techniques. Theoretical calculations invoking geometry optimization, vibrational assignments, H-1 NMR, charge distribution and molecular orbital description HOMO and LUMO were done using density functional theory. Natural bond orbital analysis (NBO) method was performed to provide details about the type of hybridization and the nature of bonding in the studied complexes. Strong coordination bonds (LP(1)N11 -> sigma(+)(M-C122)) and (LP(1)N21 -> sigma(+)(M-C123)) (M = Pd or Pt) result from donation of electron density from a lone pair orbital on the nitrogen atoms to the acceptor metal molecular orbitals. The experimental results and the calculated molecular parameters revealed square-planar geometries around the metallic centre through the pyridine-type nitrogen of the benzimidazole ring and secondary amino group and two chlorine atoms. The activation thermodynamic parameters were calculated using non-isothermal methods. The synthesized ligands, in comparison to their metal complexes were screened for their antibacterial activity. In addition, the studied complexes showed activity against three cell lines of different origin, breast cancer (MCF-7), Colon Carcinoma (HCT) and human heptacellular carcinoma (Hep-G2) comparable to cis-platin. (C) 2011 Elsevier B.V. All rights reserved.