创建了一组氯硝柳胺连接的靛红杂合体（Xo、X1 和 X2），并使用 IR、1HNMR、13C NMR 和质谱进行检查。这些杂交体的细胞毒性、抗氧化、细胞周期分析和细胞凋亡诱导能力均得到了鉴定。使用 SRB 测定，评估了它们对人类 HCT-116、MCF-7 和 HEPG-2 癌细胞系以及 VERO（非洲绿猴肾）的细胞毒性。化合物X1是最有效的化合物。在 HCT-116 细胞中，与氯硝柳胺和对照相比，化合物 X1 使细胞周期停滞在 G1 期，促进细胞死亡，并通过线粒体膜电位破坏诱导细胞凋亡。与对照相比，氯硝柳胺和化合物 X1 减少了活性氧的产生并调节了 BAX、Bcl-2、Bcl-xL 和 PAR-4 的基因表达。对接模型表明它们与 XIAP BIR2 结构域的可能结合方式（选择性结合 caspase-3/7），并强调了它们的活性结构驱动因素，以供进一步优化研究。新杂交体的计算机模拟显示，它们具有可接受的理化值以及类药物特征，这可能会将它们引入类药物候选者。该研究证明，化合物 X1 可能是开发抗癌药物的新候选者，因为它具有细胞凋亡介导的抗增殖活性。© 2024。作者。

A group of Niclosamide-linked isatin hybrids (Xo, X1, and X2) was created and examined using IR, 1HNMR, 13C NMR, and mass spectrometry. These hybrids' cytotoxicity, antioxidant, cell cycle analysis, and apoptosis-inducing capabilities were identified. Using the SRB assay, their cytotoxicity against the human HCT-116, MCF-7, and HEPG-2 cancer cell lines, as well as VERO (African Green Monkey Kidney), was evaluated. Compound X1 was the most effective compound. In HCT-116 cells, compound X1 produced cell cycle arrest in the G1 phase, promoted cell death, and induced apoptosis through mitochondrial membrane potential breakdown in comparison to niclosamide and the control. Niclosamide and compound X1 reduced reactive oxygen species generation and modulated the gene expression of BAX, Bcl-2, Bcl-xL, and PAR-4 in comparison to the control. Docking modeling indicated their probable binding modalities with the XIAP BIR2 domain, which selectively binds caspase-3/7, and highlighted their structural drivers of activity for further optimization investigations. Computational in silico modeling of the new hybrids revealed that they presented acceptable physicochemical values as well as drug-like characteristics, which may introduce them as drug-like candidates. The study proved that compound X1 might be a novel candidate for the development of anticancer agents as it presents antiproliferative activity mediated by apoptosis.© 2024. The Author(s).