A library of palladium(II) acylthiourea complexes (1–6) of the type [PdCl₂{C₈H₁₃N₂OS(R)}₂] [where R = C₆H₄CH₃(o) (1), C₆H₅ (2), C₆H₄OCH₃(p) (3), C₆H₄OC₂H₅(p) (4), C₁₀H₇ (5) or C₆H₅Cl(p) (6)] was synthesized and characterized by UV–Visible, FT-IR, ¹H NMR, ¹³C NMR and ESI-Mass spectroscopy, and elemental analysis. Single crystal X-ray structure of complex 4 revealed the monodentate coordination of acylthiourea ligand through sulphur atom to the palladium ion in a trans fashion. In addition, variable-temperature (VT) NMR studies were performed to analyze the fluxional nature of complexes. The interaction of complexes with calf thymus (CT) DNA and BSA (bovine serum albumin) was analyzed by spectroscopic and molecular docking studies. The results inferred intercalation binding mode of the complexes with DNA. All the complexes exhibited good binding with BSA as well. Further, the complexes were found to act as good scavengers of DPPH as deduced from the antioxidant assay. In vitro cytotoxicity of the compounds against A549 (lung) cancer and HEK293 (human embryonic kidney) normal cell lines was investigated by MTT assay. Among the six complexes, complex 5 bearing a napthyl substitution in acylthiourea exhibited a remarkable activity against A549 cell line with an IC₅₀ value of 14.8 µM and was more active than cisplatin (IC₅₀ = 17.8 µM). On the other hand, it showed less toxicity on HEK293 cell line. The cell death mechanism was analyzed by AO/EB and DAPI staining, flow cytometry and Western blot investigations, which revealed that complex 5 could initiate cell death through apoptosis.

[PdCl ₂ {C ₈ H ₁₃ N ₂ OS(R)} ₂ ] [其中 R = C ₆ H ₄ CH ₃ ( o ) ( 1 )类型的钯 (II) 酰基硫脲配合物 ( 1 – 6 ) 库, C ₆ H ₅ ( 2 ), C ₆ H ₄ OCH ₃ ( p ) ( 3 ), C ₆ H ₄ OC ₂ H ₅ ( p ) ( 4 ), C合成了₁₀ H ₇ ( 5 ) 或 C ₆ H ₅ Cl( p ) ( 6 )]，并通过紫外-可见光、FT-IR、¹ H NMR、¹³ C NMR 和 ESI-质谱以及元素分析进行了表征。配合物4 的单晶 X 射线结构揭示了酰基硫脲配体通过硫原子与钯离子在反式中的单齿配位时尚。此外，还进行了变温 (VT) NMR 研究以分析配合物的流动性质。通过光谱和分子对接研究分析了复合物与小牛胸腺 (CT) DNA 和 BSA（牛血清白蛋白）的相互作用。结果推断出复合物与 DNA 的嵌入结合模式。所有复合物也表现出与 BSA 的良好结合。此外，从抗氧化试验中推断，这些复合物可作为 DPPH 的良好清除剂。通过 MTT 测定研究了化合物对 A549（肺癌）和 HEK293（人胚胎肾）正常细胞系的体外细胞毒性。在六个复合体中，复合体5在酰基硫脲中带有萘基取代的对 A549 细胞系具有显着的活性，IC ₅₀值为 14.8 µM，并且比顺铂（IC ₅₀  = 17.8 µM）更具活性。另一方面，它对 HEK293 细胞系的毒性较小。通过 AO/EB 和 DAPI 染色、流式细胞术和蛋白质印迹研究分析细胞死亡机制，结果表明复合物5可以通过细胞凋亡启动细胞死亡。