本研究旨在探究两种N, N双齿配体与铂(II)衍生物结合于治疗癌症的DNA结合模式的有趣信息。因此，通过配制一种具有新配方[Pt(phen)(FIP)](NO3)2的FIP和phen的新型水溶性铂配合物，并对其进行表征。可以使用DFT数据评估几何参数。基于ADMET预测，该配合物可被视为一种类药物代理。对人类癌细胞MCF7、A549和HCT116进行了细胞毒性评估。检测了这些癌细胞中铂配合物、顺铂和奥沙利铂的累积量，这可能与它们的亲脂性和溶解性有关。通过荧光光谱、圆二色谱和分子对接模拟研究了该配合物与ct-DNA的结合模式。通过EB和铂配合物滴定DNA的粘度显示，铂配合物通过沟槽结合与DNA相互作用，与光谱结合结果相符。MD研究表明，DNA螺旋、RMSD值和RMSF分析显示，DNA稳定性降低，并且大多数残基离开初始状态。DNA残基偏离和柔性增加与DNA的旋转半径增加成正相关，与实验结果一致。版权所有 © 2023. Elsevier B.V. 发表。

This investigation is applied to find out interesting information on DNA binding mode with Pt(II) derivative of two N, N bidentate ligands in treating cancer. Thus, one new water-soluble platinum complex with FIP and phen with a new formula of [Pt(phen)(FIP)](NO3)2 was prepared and specified. DFT data can be used to evaluate geometry parameters. Based on the ADMET prediction, this complex can be considered a drug-like agent. Cytotoxicity property was evaluated against some human cancerous MCF7, A549, and HCT116 cell lines. Accumulation of Pt complex, cisplatin, and oxaliplatin in each cancerous cell was determined, which is probably related to their lipophilicity and solubility properties. The binding mode of the complex to ct-DNA was investigated by fluorescence spectroscopy, circular dichroism, and molecular docking simulation. The viscosity of DNA by different concentrations of EB and Pt complex titration shows Pt complex interacts with DNA via groove binding like the spectroscopic binding result. In the MD study, DNA helix, RMSD, and RMSF analysis showed that DNA stability decreased and that the majority of residues left the initial state. DNA increased residual deviations and flexibility are linked to an increase in its gyratory radius, which is consistent with the findings of the experiments.Copyright © 2023. Published by Elsevier B.V.