Abstract A novel series of metal complexes ML2Cl2 [M = Co(II), Ni(II), Cu(II), and Zn(II), L = Schiff base] have been synthesized by the interaction of the ligand derived from the condensation of thiophene-2-carboxaldehyde with 2-amino-6-picoline. Molar conductance measurements indicate that the complexes are non-electrolytes. Infrared data indicate that the ligand is monodentate and binds to the metal ion via azomethine nitrogen atom. Electronic spectral data and magnetic measurements reveal tetrahedral and square planar geometries for the metal complexes. The redox behavior of complex [CuL2Cl2] has been investigated using cyclic voltammetry. Thermal decomposition profiles are consistent with the proposed formulation of the complexes. The XRD and SEM results indicate that ligand and complexes [CuL2Cl2] and [ZnL2Cl2] are nanocrystalline. The metal complexes showed higher photocatalytic efficiency under sunlight as evidenced by photocatalytic studies using methylene blue dye. Molecular structures of the ligand and its complexes have been optimized by DFT computations. Binding affinity of ligand and its complexes with target protein have been examined by molecular docking study. The in vitro antimicrobial activity of the synthesized compounds has been tested against certain bacterial and fungal species. Furthermore, in vitro cytotoxicity of complexes [CoL2Cl2] and [CuL2Cl2] have been tested against L929 fibroblast. Graphical Abstract

中文翻译：

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噻吩-2-甲醛和 2-氨基-6-甲基吡啶衍生的金属 (II) 配合物的合成、光谱表征、DFT 和分子对接研究

摘要 一系列新型金属配合物 ML2Cl2 [M = Co(II), Ni(II), Cu(II), 和 Zn(II), L = Schiff 碱]噻吩-2-甲醛与 2-氨基-6-甲基吡啶。摩尔电导测量表明复合物是非电解质。红外数据表明配体是单齿的，通过偶氮甲碱氮原子与金属离子结合。电子光谱数据和磁性测量揭示了金属配合物的四面体和方形平面几何形状。已经使用循环伏安法研究了配合物 [CuL2Cl2] 的氧化还原行为。热分解曲线与建议的配合物配方一致。XRD 和 SEM 结果表明配体和配合物 [CuL2Cl2] 和 [ZnL2Cl2] 是纳米晶体。使用亚甲蓝染料的光催化研究证明，金属配合物在阳光下显示出更高的光催化效率。配体及其配合物的分子结构已通过 DFT 计算进行了优化。配体及其复合物与靶蛋白的结合亲和力已通过分子对接研究进行了检验。合成化合物的体外抗微生物活性已针对某些细菌和真菌物种进行了测试。此外，复合物 [CoL2Cl2] 和 [CuL2Cl2] 的体外细胞毒性已针对 L929 成纤维细胞进行了测试。图形概要 配体及其复合物与靶蛋白的结合亲和力已通过分子对接研究进行了检验。合成化合物的体外抗微生物活性已针对某些细菌和真菌物种进行了测试。此外，复合物 [CoL2Cl2] 和 [CuL2Cl2] 的体外细胞毒性已针对 L929 成纤维细胞进行了测试。图形概要 配体及其复合物与靶蛋白的结合亲和力已通过分子对接研究进行了检验。合成化合物的体外抗微生物活性已针对某些细菌和真菌物种进行了测试。此外，复合物 [CoL2Cl2] 和 [CuL2Cl2] 的体外细胞毒性已针对 L929 成纤维细胞进行了测试。图形概要