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Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies.
Dalton Transactions ( IF 4 ) Pub Date : 2020-06-29 , DOI: 10.1039/d0dt01007c
Hiren Nath 1 , Debajit Dutta 1 , Pranay Sharma 1 , Antonio Frontera 2 , Akalesh K Verma 3 , Miquel Barceló-Oliver 2 , Mary Devi 3 , Manjit K Bhattacharyya 1
Affiliation  

Two new coordination compounds involving hexanuclear Cu(II), viz., [Cu6(phen)64-adpt)4(H2O)2](NO3)4·10H2O (1) and polymeric Co(II), viz., {[(μ2-adpt)4Co(μ2-H2O)2Co(H2O)4]·4H2O}n (2) (phen = 1,10-phenanthroline; adpt = adipate) have been synthesized and characterized using elemental analysis, TGA, spectroscopic (IR, electronic and ESR), PXRD and single crystal X-ray diffraction techniques. Discrete nitrate-water clusters involving the [(H2O)3NO3] core in 1 and linear (H2O)4 core in 2 provide stability to the layered network of the structures of the compounds. Interestingly, the water clusters in polymer 2 are encapsulated as guests in the voids of the host square grid that extends in 2D architecture. Theoretical studies have revealed the presence of interesting energetically significant cooperativity effects of π-stacking contacts that are responsible for the hexanuclear structure of compound 1. Both complexes significantly inhibit cell viability by inducing apoptotic cell death in the DL cancer cell line with negligible cytotoxicity in normal cells (PBMC). An assessment of ROS (reactive oxygen species) level study revealed a rapid increase of ROS in DL cells indicating cytotoxicity of the compounds against the DL cells. A decrease in MMP (mitochondrial membrane potential) is associated with an opening of the mitochondrial permeability transition pores which corroborates the apoptotic features of 1 and 2. The mode of action of the cytotoxic activities of the compounds has been explored with respect to their in silico docking ability and further inhibition of antiapoptotic proteins as evidenced by western blot analysis. SAR analyses based on pharmacophore modelling reveal that the molecular features of the structures of the compounds play important roles in biological activities.

中文翻译:

Adipato桥接新型六核Cu(ii)和聚合Co(ii)配位化合物,涉及合作的超分子组装体和方网格主体中的封装客体水簇:抗增殖性评估和理论研究。

两个新的配位化合物包括六核的Cu(II),,[铜6(phen)的6(μ 4 -adpt)4(H 2 O)2 ](NO 34 ·10H 2 O(1)和聚合共(II),,{[(μ 2 -adpt)4的Co(μ 2 -H 2 O)2钴(H 2 O)4 ]·4H 2 ö} ñ2)(phen = 1,10-菲咯啉; adpt =己二酸酯)已通过元素分析,TGA,光谱学(IR,电子和ESR),PXRD和单晶X射线衍射技术进行了合成和表征。涉及[(H离散硝酸盐水簇2 O)3 NO 3 ] -1和线性(H 2 O)42提供稳定性的化合物的结构的分层网络。有趣的是,聚合物2中的水团簇作为来宾封装在2D架构中延伸的主机方格的空隙中。理论研究表明,存在π-堆积接触的有趣的能量上显着的协同作用,这是化合物1六核结构的原因。两种复合物均通过在DL癌细胞系中诱导凋亡细胞死亡而对正常细胞(PBMC)的细胞毒性可忽略不计,从而显着抑制细胞活力。对ROS(活性氧物质)水平研究的评估表明,DL细胞中ROS迅速增加,表明该化合物对DL细胞具有细胞毒性。MMP(线粒体膜电位)的降低与线粒体通透性过渡孔的开放有关,这证实了细胞的凋亡特征12。如通过蛋白质印迹分析所证实的,就化合物的计算机对接能力和进一步抑制抗凋亡蛋白而言,已经探索了化合物的细胞毒性活性的作用方式。基于药效基团建模的SAR分析表明,化合物结构的分子特征在生物活性中起重要作用。
更新日期:2020-07-21
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