我们合成并通过多样的光谱方法进行了表征具有嘧啶基Schiff碱配体（HL）的新金属（II）配合物（CuL2和ZnL2），揭示了所提出的金属（II）配合物结构具有方平面几何构型。通过紫外可见光谱、荧光、黏度计和电化学方法研究了孤立化合物与小牛胸腺DNA（CT-DNA）的相互作用能力，结果表明孤立化合物插入了CT-DNA中。此外，通过MTT测定评估了HL、CuL2和ZnL2的抗癌活性，结果显示这些化合物对选择的癌细胞系具有中等细胞毒性活性，并对NHDF正常细胞系具有较低毒性，这是由于对嘧啶类似物的特定靶向作用。此外，通过分光光度法研究了孤立化合物对多种自由基的抗氧化活性。这些结果显示CuL2具有比HL和ZnL2更好的抗氧化能力。最后，通过暴露于选择的抗菌病原体，研究了孤立化合物的抗菌活性，结果表明CuL2对大肠杆菌和白色念珠菌具有较好的抗菌活性。采用DFT计算得到了配体和金属配合物的优化几何构型。为了对这些合成的金属配合物的相互作用有一个广泛的了解，进行了详细的分子对接分析。版权所有 © 2023. Elsevier B.V.出版。

New metal(II) complexes (CuL2 and ZnL2) with pyrimidine appended Schiff base ligand (HL) were synthesized and characterized by diverse spectroscopic methods, reveals the proposed structure of metal(II) complexes possess square planar geometry. DNA interaction ability of isolated compounds was studied by UV-Visible, fluorescence, viscometric and electrochemical methods and the results showed that isolated compounds intercalated with calf thymus DNA (CT-DNA). In addition, anticancer activities of HL, CuL2, and ZnL2 have been evaluated by MTT assay, signifying moderate cytotoxic activity on selected cancer cell lines and less toxicity on NHDF normal cell line due to the specific targeting of pyrimidine analogues. Moreover, antioxidant activities of isolated compounds towards diverse free radicals have been studied by spectrophotometric methods. These results showed that CuL2 has better antioxidant ability than HL and ZnL2. Finally, antimicrobial activities of isolated compounds against selected antimicrobial pathogens exposed that CuL2 has better antimicrobial activity on E. coli and C. albicans than other antimicrobial pathogens. The DFT calculations have been done to get the optimized geometry of the ligand and the metal complexes. In order to get a broad understanding of the interactions of these synthesized metal complexes, a detailed molecular docking analysis is taken up.Copyright © 2023. Published by Elsevier B.V.