The current work reports the synthesis and structural investigation of three novel complexes with 2-acetyl-pyridine-N(4)-phenylthiosemicarbazone (HL 1 ), [Ni(L 1 )Cl] ( 1 ), [Pd(L 1 )Cl] ( 2 ) and [Pt(L 1 )PPh 3 ]Cl•2MeOH ( 3 ). The compounds were structurally characterized by means of single-crystal X-ray crystallography and spectroscopic techniques. All three complexes exhibit tetracoordinated metal centers in a square planar fashion with the thiosemicarbazone acting as a tridentate NNS -donor atoms. Intermolecular hydrogen bonds and π···π stacking interactions, building supramolecular assemblies in the complexes, were analyzed using the Hirshfeld surface. Mass spectrometry data showed the presence in solution of the characteristic fragmentation with the [M+H] + molecular ion for all complexes. The thermochemical data, estimated by computational chemistry, allowed elucidate the relative intensity of the peaks present in the mass spectrum of the compounds investigated. The antitumor activity and selectivity of the free thiosemicarbazone ligand and their M(II) complexes (M = Ni, Pd, Pt) were evaluated against MCF-7, PBMC, and healthy cells. All compounds studied showed the death of cancer cells observing a great selectivity for the Ni(II) complex. Graphical abstract

中文翻译：

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缩氨基硫脲第 10 族金属配合物的结构研究：晶体结构、质谱、Hirshfeld 表面和体外抗肿瘤活性

目前的工作报告了三种新型配合物与 2-乙酰基-吡啶-N(4)-苯基氨基硫脲 (HL 1 )、[Ni(L 1 )Cl] ( 1 )、[Pd(L 1 )Cl 的合成和结构研究] ( 2 ) 和 [Pt(L 1 )PPh 3 ]Cl•2MeOH ( 3 )。通过单晶 X 射线晶体学和光谱技术对化合物进行结构表征。所有三种配合物均以方形平面方式显示四配位金属中心，缩氨基硫脲作为三齿 NNS 供体原子。使用 Hirshfeld 表面分析分子间氢键和 π…π 堆积相互作用，在复合物中构建超分子组装。质谱数据显示所有复合物的溶液中都存在具有 [M+H] + 分子离子的特征性碎片。热化学数据，通过计算化学估计，可以阐明所研究化合物质谱中存在的峰的相对强度。针对 MCF-7、PBMC 和健康细胞评估了游离缩氨基硫脲配体及其 M(II) 复合物（M = Ni、Pd、Pt）的抗肿瘤活性和选择性。研究的所有化合物都显示癌细胞死亡，观察到对 Ni(II) 络合物的极大选择性。图形概要 研究的所有化合物都显示癌细胞死亡，观察到对 Ni(II) 络合物的极大选择性。图形概要 研究的所有化合物都显示癌细胞死亡，观察到对 Ni(II) 络合物的极大选择性。图形概要