合成了一系列用乙酰氧基片段对位功能化的三个 Ni(II)-POCOP 配合物。所有复合物 (2a-c) 均通过标准分析技术进行了充分表征。通过单晶 X 射线衍射明确确定了配合物 2b 的分子结构，表明金属中心位于稍微扭曲的方形平面环境中。此外，发现苯环对位上存在乙酰氧基片段。在六种人类癌细胞系上评估了所有复合物的体外细胞毒活性。值得注意的是，复合物2b对K-562（慢性粒细胞性白血病）和MCF-7（乳腺癌）表现出选择性活性，IC50值分别为7.32±0.60μM和14.36±0.02μM。此外，该化合物对健康细胞系 COS-7 的活性可忽略不计，凸显了 2b 的潜在治疗应用。细胞毒性评估进一步通过分子对接计算进行补充，以探索复合物 2b 的潜在生物学靶点，揭示 K-562 与簇分化蛋白 1a（CD1A，PDB：1xz0）以及 MCF-7 与孕酮受体的相互作用。© 2024 Wiley-VCH GmbH。

A series of three Ni(II)-POCOP complexes para-functionalized with an acetoxyl fragment were synthesized. All complexes (2a-c) were fully characterized through standard analytical techniques. The molecular structure of complex 2b was unambiguously determined by single-crystal X-ray diffraction, revealing that the metal center is situated in a slightly distorted square-planar environment. Additionally, the acetoxy fragment at the para-position of the phenyl ring was found to be present. The in vitro cytotoxic activity of all complexes was assessed on six human cancer cell lines. Notably, complex 2b exhibited selective activity against K-562 (chronic myelogenous leukemia) and MCF-7 (mammary adenocarcinoma) with IC50 values of 7.32 ± 0.60 μM and 14.36 ± 0.02 μM, respectively. Furthermore, this compound showed negligible activity on the healthy cell line COS-7, highlighting the potential therapeutic application of 2b. The cytotoxic evaluations were further complemented with molecular docking calculations to explore the potential biological targets of complex 2b, revealing interactions with cluster differentiation protein 1a (CD1A, PDB: 1xz0) for K-562 and with the progesterone receptor for MCF-7.© 2024 Wiley‐VCH GmbH.