在此，我们报道了[Pd(L)(OH2)Cl]络合物（其中L = 2,2'-(吡啶-2-基亚甲基)双(5,5-二甲基环己烷-1,3-二酮)的合成和生物学评价）作为一种新型有前景的抗癌候选物。该配合物通过单晶X射线衍射和其他各种光谱技术进行了表征。此外，通过DFT计算确定了优化结构，揭示了[Pd(L)(OH2)的配位几何结构Cl]配合物是方形平面。通过分光光度法评估了[Pd(L)(OH2)Cl]配合物与DNA和BSA的结合倾向。配体及其[Pd(L)(OH2)Cl]的抗菌特性] 复合物针对临床上重要的细菌菌株进行了筛选。[Pd(L)(OH2)Cl] 复合物对这些微生物表现出有希望的活性。与针对不同人类的配体相比，Pd(L)(OH2)Cl] 复合物表现出有效的抗增殖潜力。癌细胞（A549、HCT116、MDA-MB-231 和 HepG2）对正常细胞（WI-38）的毒性作用较小。此外，[Pd(L)(OH2)Cl] 复合物通过抑制反应性最强的细胞（HCT116 细胞；IC50 = 11 ± 1 μM）的集落形成能力并触发细胞凋亡和 S 期细胞周期停滞，发挥抗癌作用。定量 PCR 分析显示，相对于对照，p53 和 caspase-3 的 mRNA 表达水平分别显着上调 4.8 倍和 5.9 倍。使用分子对接建立了 L 及其 [Pd(L)(OH2)Cl] 复合物与不同受体（包括 CDK2、MurE 连接酶、DNA 和 BSA）的结合位点之间的显着结合特性和非共价相互作用。根据我们的结果，[Pd(L)(OH2)Cl] 复合物是未来研究中一个有趣的候选物，可作为治疗结肠癌的潜在抗癌药物。版权所有 © 2024 Elsevier Inc. 保留所有权利。

Herein, we report the synthesis and biological evaluation of [Pd(L)(OH2)Cl] complex (where L = 2,2'-(pyridin-2-ylmethylene)bis(5,5-dimethylcyclohexane-1,3-dione) as a novel promising anticancer candidate. The complex was characterized by single-crystal X-ray diffraction and other various spectroscopic techniques. Besides, the optimized structure was determined through DFT calculations revealing that the coordination geometry of [Pd(L)(OH2)Cl] complex is square planar. The binding propensity of [Pd(L)(OH2)Cl] complex with DNA and BSA was assessed by the spectrophotometric method. The antimicrobial profile of the ligand and its [Pd(L)(OH2)Cl] complex was screened against clinically important bacterial strains. [Pd(L)(OH2)Cl] complex showed promising activity against these microorganisms. Pd(L)(OH2)Cl] complex exhibited a potent antiproliferative potential compared to its ligand against different human cancer cells (A549, HCT116, MDA-MB-231, and HepG2) with less toxic effect against normal cells (WI-38). Additionally, [Pd(L)(OH2)Cl] complex exerted its anticancer effects against the most responsive cells (HCT116 cells; IC50 = 11 ± 1 μM) through suppressing their colony-forming capabilities and triggering apoptosis and cell cycle arrest at S phase. Quantitative PCR analysis revealed a remarkable upregulation of the mRNA expression level of p53 and caspase-3 by 4.8- and 5.9-fold, respectively, relative to control. Remarkable binding properties and non-covalent interactions between L and its [Pd(L)(OH2)Cl] complex with the binding sites of different receptors including CDK2, MurE ligase, DNA, and BSA were established using molecular docking. Based on our results, [Pd(L)(OH2)Cl] complex is an intriguing candidate for future investigations as a potential anticancer drug for the treatment of colon cancer.Copyright © 2024 Elsevier Inc. All rights reserved.