Herein, computational molecular docking, UV/visible and fluorescence spectroscopic techniques have been used to explore the DNA binding interactions of N-phthaloyl-β-alanine (NPA) ligand and its Zn(II) and Ni(II) complexes (NPAZn, NPANi). The compounds were further tested for anti-bacterial and anti-tumor activities. Docking analysis depicted that ligand NPA interacted with DNA via intercalation, while its metal complexes showed mixed mode of interactions. Spectroscopic experiments for DNA binding studies were run under physiological conditions of pH (stomach; 4.7, blood; 7.4) and temperature (37 °C). Based on changes in spectral responses, binding parameters for all the compounds were obtained which showed comparatively greater binding constant values (K_b: UV; 1.16 × 10⁵ M⁻¹, Flu; 1.35 × 10⁵ M⁻¹) and more negative free energy changes (ΔG: UV; −30.00 kJ mol⁻¹, Flu; −30.44 kJ mol⁻¹) for NPAZn at pH 4.7. The overall, binding results were also found more significant at stomach pH. Dynamic “K_D” and bimolecular “K_B” constants were evaluated, and the values affirmed the participation of static process for each compound–DNA binding. The greater binding site size values (n > 1) of metal complexes NPAZn and NPANi indicated other sites availability of intercalative compounds. DNA viscosity variation by increasing compound’s concentration further verified the compound–DNA interaction. Antibacterial and tumor inhibitory activities were observed significant for both metal complexes, while ligand has shown no activity. The greater binding affinity of metal complexes, as evaluated both computationally and spectroscopically, further validated the lower IC50 values of complexes as compared to ligand.

在此，计算分子对接、紫外/可见光和荧光光谱技术已被用于探索N-邻苯二甲酰-β-丙氨酸 (NPA) 配体及其 Zn(II) 和 Ni(II) 配合物 (NPAZn, NPANi)的 DNA 结合相互作用。）。进一步测试了化合物的抗菌和抗肿瘤活性。对接分析表明配体 NPA 通过嵌入与 DNA 相互作用，而其金属配合物显示出混合的相互作用模式。DNA结合研究的光谱实验在pH值（胃；4.7，血液；7.4）和温度（37°C）的生理条件下进行。基于光谱响应的变化，获得了所有化合物的结合参数，这些参数显示出相对较大的结合常数值（K _b : UV；1.16 × 10⁵  M ^-1，流感；1.35 × 10 ⁵  M ^-1）和更多负自由能变化（ΔG：UV；-30.00 kJ mol ^-1，Flu；-30.44 kJ mol ^-1）对于 NPAZn 在 pH 4.7。总体而言，还发现结合结果在胃 pH 值下更为显着。动态“ K _D ”和双分子“ K _B””常数进行了评估，这些值肯定了每个化合物-DNA 结合的静态过程的参与。金属配合物 NPAZn 和 NPANi 的较大结合位点大小值 (n > 1) 表明嵌入化合物的其他位点可用性。通过增加化合物浓度的 DNA 粘度变化进一步验证了化合物-DNA 相互作用。观察到两种金属配合物的抗菌和肿瘤抑制活性显着，而配体没有显示活性。通过计算和光谱评估，金属复合物的更大结合亲和力进一步验证了复合物与配体相比更低的 IC50 值。