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Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(II), Cu(II) and Zn(II) complexes

机译:无环和对称隔层席夫碱配体及其Co(II),Cu(II)和Zn(II)复合物的理论和实验研究

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摘要

A compartmental Schiff base ligand, 2,2'-((((((2-hydroxypropane-1,3-diyl)bis(oxy))bis(2,1-phenylene))bis(methylene))bis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (H3LBr) and its complexes with cobalt(ii), copper(ii) and zinc(ii) including, [Co(HLBr)] (1), [Cu-2(L-Br)(mu-1,3-OAc)]center dot MeOH (2) and [Zn(HLBr)] (3) were prepared using template synthesis and characterised by elemental analysis, FT-IR and H-1 NMR spectroscopies and single-crystal X-ray diffraction. In the structure of complexes 1 and 3 the metal atom has a MN2O2 environment with tetrahedral geometry while complex 2 has a binuclear structure with a MNO4 environment and square planar geometry around the copper atom. The ability of all compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) are investigated by docking calculations. For examination of the docking results, the in vitro activities of eight compounds against the human leukemia cell line K562 was investigated by evaluation of IC50 values and mode of cell death (apoptosis).
机译:甲房室席夫碱配体,2,2' - ((((((2-羟基丙烷-1,3-二基)双(氧基))双(2,1-亚苯基))二(亚甲基))二(azanylylidene) )双(methanylylidene))二(4-溴苯酚)(H3LBr)及其与钴配合物(II),铜(II)和锌(II),其包括[Co(HLBR)](1),[铜 - 2( L-溴)(MU-1,3-OAC)]中心点的MeOH(2)并且,[Zn(HLBR)](3)使用模板合成方法制备和表征通过元素分析,FT-IR和H-1 NMR光谱和单晶X射线衍射。在配合物1和3的结构中的金属原子具有四面体几何形状的MN2O2环境,同时配合物2具有带有高锰酸根环境和正方形平面的几何形状围绕铜原子的双核结构。所有化合物的与生物大分子9相互作用的能力(激酶BRAF,中CatB,DNA促旋酶,HDAC7,的rHA,RNR,的TrxR,TS和Top II)通过对接计算的影响。对于对接结果的检查,针对人白血病细胞系K562八种化合物的体外活性用IC 50个值的评估和细胞死亡(凋亡)的模式的影响。

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