HL1 and HL2 (HL1 = 5-diethylamino-2-({[4-(diethylamino)phenyl]imino}methyl)-phenol; HL2 = 5-diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)-phenol) are new Schiff base ligands which were prepared along with their metal(II) complexes of [Cu(L1)₂] (1), [Cu(L1)₂] (2), [Ni(L2)₂] (3) and [Ni(L2)₂] (4) and characterized by different analytical as well as spectroscopic analyses. The single crystal XRD analysis confirms the proposed structure of ligands such as HL1 and HL2. EPR spectral analysis gives evidence about the tetrahedrally coordinated geometry of complexes 1 and 2. Density functional theory (DFT) analysis was executed using B3LYP/6-31G(d,p)∪LanL2DZ level. The DNA sequence (along with Dickerson’s sequence) specificity of complexes 1–4 was evaluated and it has resulted that the complexes 1–4 primarily interact with double helix of DNA via groove mode of binding. From plasma protein docking results, we can say that complexes 2 and 4 showed more binding towards HSA and may have good bioavailability and are prone to act as drug candidates. The observed findings show that these metal(II) complexes 1–4 are better DNA probes, will act as anticancer agents and stimulate strong research focusing on the design of new chemical probes of DNA.

HL1和HL2（HL1 = 5-二乙基氨基-2-（{[4-（二乙基氨基）苯基]亚氨基}甲基）-苯酚; HL2 = 5-二乙基氨基-2-（{[4-（二甲基氨基）苯基]亚氨基}甲基）-苯酚）是新的席夫碱配体，与它们的[Cu（L1）₂ ]（1），[Cu（L1）₂ ]（2），[Ni（L2）₂ ]金属（II）配合物一起制备（3）和[Ni（L2）₂]（4），并具有不同的分析和光谱分析特征。单晶XRD分析证实了拟议的配体结构，如HL1和HL2。EPR光谱分析提供了关于配合物1和2的四面体配位几何的证据。使用B3LYP / 6-31G（d，p）∪LanL2DZ能级执行密度泛函理论（DFT）分析。评价了配合物1-4的DNA序列（以及Dickerson序列）的特异性，结果表明，配合物1-4主要通过凹槽结合方式与DNA的双螺旋相互作用。从血浆蛋白对接的结果来看，我们可以说复合物2和4对HSA的结合更多，并且可能具有良好的生物利用度，并且倾向于充当候选药物。观察到的结果表明，这些金属（II）配合物1-4是更好的DNA探针，