Department of Chemistry, Vaigai College of Engineering, Madurai, Tamil Nadu, 625122, India.
Department of Chemistry, Hajee Karutha Rowther Howdia College, Uthamapalayam, Tamil Nadu, 625533, India.
Appl Biochem Biotechnol. 2020 Aug;191(4):1515-1532. doi: 10.1007/s12010-020-03270-5. Epub 2020 Mar 4.
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)] (1), [Cu(L1)] (2), [Ni(L2)] (3) and [Ni(L2)] (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=5-二乙氨基-2-（[4-（二乙氨基）苯基]亚氨基）甲基）-苯酚；HL2=5-二乙氨基-2-（[4-（二甲基氨基）苯基]亚氨基）甲基）-苯酚）是新的希夫碱配体，与它们的金属（II）配合物[Cu（L1）]（1），[Cu（L1）]（2），[Ni（L2）]（3）和[Ni（L2）]（4）一起制备，并通过不同的分析和光谱分析进行了表征。单晶 XRD 分析证实了配体 HL1 和 HL2 的结构。EPR 光谱分析证明了配合物 1 和 2 的四面配位几何形状。使用 B3LYP/6-31G（d，p）∪LanL2DZ 水平执行密度泛函理论（DFT）分析。评估了配合物 1-4 的 DNA 序列（与 Dickerson 序列一起）特异性，结果表明，配合物 1-4 主要通过结合模式与 DNA 的双螺旋相互作用。从血浆蛋白对接结果可以看出，配合物 2 和 4 与 HSA 的结合能力更强，可能具有良好的生物利用度，并且易于成为候选药物。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，将作为抗癌剂，并刺激对 DNA 的新化学探针的设计的强烈研究。
