In the present work, the synthesis of novel azo dye ligand 6-hydroxy-4-methyl-2-oxo-1-propyl-5-[(E)-1,3-thiazol-2-yldiazenyl]-1,2-dihydropyridine-3-carbonitrile (L) and its Cu(II), Co(II) and Ni(II) transition complexes were prepared. The newly formed compounds were characterized by elemental analysis, UV–Vis, FT-IR, ¹H NMR, LC–MS, TGA and magnetic susceptibility measurement. The molar conductance indicates that all the metal complexes are non-electrolytic in nature Based on spectral data indicate square planar geometry was deduced for Cu(II) and Ni(II) complexes, Co(II) complex has tridentate chelation of ligand and produce an octahedral geometry around the metal ion. Additionally, the computational study has been performed using density functional theory (DFT) calculation was used to study the electronic structure of synthesized ligand and their complexes. The in vitro antimicrobial activity of the azo dye ligand and its complexes was tested against Gram +ve bacteria (Bacillus subtilis), Gram –ve bacteria (Escherichia coli), yeast (Candida albicans) and fungus (Aspergillus flavus). All the complexes showed enhanced biocidal activity compared to the free ligand. Moreover, azo dye ligand and its metal complexes have been studied for their antioxidant activity. The DNA-binding activity of metal complexes (1a–1c) was studied by electronic absorption spectroscopy and fluorescence spectroscopy. All the complexes bound to CT-DNA through an intercalation mode. Additionally, all the metal complexes act as good cleavage agents against the pBR322 DNA. The computer-aided molecular docking studies of metal complexes with the receptor of GlcN-6-P synthase showed that metal complexes are potent drugs for the target enzymes.

中文翻译：

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新型偶氮染料配体及其金属配合物的DNA结合，分子对接和抗菌性评估

在目前的工作中，新型偶氮染料配体6-羟基-4-甲基-2-氧-2--1--5-[（E）-1,3-噻唑-2-基二氮烯基] -1,2-的合成制备了二氢吡啶-3-甲腈（L）及其Cu（II），Co（II）和Ni（II）过渡配合物。通过元素分析，UV-Vis，FT-IR，¹对新形成的化合物进行了表征H NMR，LC-MS，TGA和磁化率测量。摩尔电导表明，所有金属配合物本质上都是非电解的。根据光谱数据，推断出Cu（II）和Ni（II）配合物的正方形平面几何形状，Co（II）配合物具有配体三齿螯合并产生金属离子周围的八面体几何形状。此外，已使用密度泛函理论（DFT）进行了计算研究，以研究合成的配体及其配合物的电子结构。测试了偶氮染料配体及其配合物对革兰氏+ ve细菌（枯草芽孢杆菌），革兰氏ve细菌（大肠杆菌），酵母菌（白色念珠菌）和真菌（黄曲霉（Aspergillus flavus）。与游离配体相比，所有复合物均显示出增强的杀生物活性。此外，已经研究了偶氮染料配体及其金属配合物的抗氧化活性。通过电子吸收光谱和荧光光谱研究了金属配合物（1a – 1c）的DNA结合活性。所有复合物均通过插入模式与CT-DNA结合。另外，所有的金属络合物都是针对pBR322 DNA的良好裂解剂。金属配合物与GlcN-6-P合酶受体的计算机辅助分子对接研究表明，金属配合物是目标酶的有效药物。