Abstract The reaction between 4-(2-bromoacetyl)benzonitrile and 2-benzoylpyridine thiosemicarbazone produces a tridentate NNN ligand, 4-(2-(2-(phenyl(pyridine-2-yl)methylene)hydrazinyl)thiazole-4-yl)benzonitrile (ppytbH). The ligand constructs an octahedral complex with composition [Co(ppytbH)2](ClO4)2.3(H2O) (1) when reacted with cobalt(II) perchlorate salt in acetonitrile methanol (1:1) solution. The structures of ppytbH and 1 have been established by single X-ray crystallography, spectroscopic (1H NMR, IR, UV-Visible and fluorescence), thermal and electrochemical methods. The chemical reactivity and HOMO–LUMO energy of the compounds have been calculated using Density Functional Theory (DFT). The compounds ppytbH and 1 exhibit potential anticancer activity against U937 human monocytic cells and IC50 values are found 12.76 ± 0.75 and 12.83 ± 1.37 µM, respectively. The fluorescence and molecular docking study interpret the intercalative DNA binding mode with the titled molecules.

中文翻译：

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新型噻唑-吡啶锚定 NNN 供体及其钴 (II) 复合物的合成、结构解析和 DFT 研究：对 U937 癌细胞的体外抗肿瘤活性、DNA 结合特性和分子对接研究

摘要 4-(2-溴乙酰基)苄腈与2-苯甲酰基吡啶缩氨基硫脲反应生成三齿NNN配体4-(2-(2-(苯基(吡啶-2-基)亚甲基)肼基)噻唑-4-基)苄腈 (ppytbH)。当在乙腈甲醇 (1:1) 溶液中与高氯酸钴 (II) 盐反应时，配体构建了一个八面体复合物，其组成为 [Co(ppytbH)2](ClO4)2.3(H2O) (1)。ppytbH 和 1 的结构已通过单 X 射线晶体学、光谱（1H NMR、IR、UV-可见光和荧光）、热和电化学方法确定。使用密度泛函理论 (DFT) 计算了化合物的化学反应性和 HOMO-LUMO 能量。化合物 ppytbH 和 1 对 U937 人单核细胞具有潜在的抗癌活性，IC50 值分别为 12.76 ± 0.75 和 12.83 ± 1。分别为 37 µM。荧光和分子对接研究解释了插入式 DNA 与标题分子的结合模式。