In this study, the potent ligand of N-ethyl-2-(1-(naphthalen-1-yl)ethylidene)hydrazine-1-carbothioamide (HAN) was synthesized by condensation reaction between 1-(naphthalen-1-yl)ethan-1-one and N-ethylhydrazinecarbothioamide. Subsequently, a series of Cd(II), Cu(II), and UO(II) complexes were prepared the green ball milling method and characterized using various instrumental techniques like (IR, UV-Visible,H-NMR,C-NMR, SEM, EDX, elemental analysis & magnetic measurements). Molecular modeling and DFT studies were carried out to confirm the proposed binding manner. Also, both electron localization function (ELF) and localized orbital locator (LOL) methods were used to approximate the concentration of electron density in the compounds. Moreover, MIC as well as the colorimetric assay for isolated solid compounds were tested. Moreover, molecular property and drug-likeness prediction of prepared compounds were estimated for conformity to the Lipinski rule of five. Furthermore, docking studies were applied for ligand and complexes on the active site of (PDB ID: 6F86), (PDB ID: 3BL6) and (PDB ID: 1IYL) receptors. Finally, cyclic voltammetry experiments were done in both absence/presence of HAN in 0.1M KCl at fixed temperature (298.15 K) and a potential window (1 to -1v). Various concentrations of Cu(II) were used in 0.1M KCl to study the electrochemical behavior and calculate some thermodynamic parameters.

中文翻译：

---

无溶剂条件下高效合成 N-乙基-2-(1-(萘-1-基)亚乙基)肼-1-硫代甲酰胺的 Cd(II)、Cu(II) 和 UO2(II) 配合物球磨作为绿色协议

本研究通过1-(萘-1-基)乙烷之间的缩合反应合成了N-乙基-2-(1-(萘-1-基)亚乙基)肼-1-硫代甲酰胺(HAN)的有效配体-1-酮和N-乙基肼硫代甲酰胺。随后，通过生球磨法制备了一系列 Cd(II)、Cu(II) 和 UO(II) 配合物，并使用各种仪器技术进行表征，如（IR、UV-Visible、H-NMR、C-NMR、 SEM、EDX、元素分析和磁性测量）。进行了分子建模和 DFT 研究以确认所提出的结合方式。此外，还使用电子定位函数（ELF）和局域轨道定位器（LOL）方法来近似化合物中电子密度的浓度。此外，还测试了分离固体化合物的 MIC 以及比色测定。此外，估计所制备化合物的分子特性和药物相似性预测是否符合利平斯基五规则。此外，对（PDB ID：6F86）、（PDB ID：3BL6）和（PDB ID：1IYL）受体活性位点上的配体和复合物进行了对接研究。最后，在固定温度（298.15 K）和电位窗口（1 至 -1v）下，在 0.1M KCl 中不存在/存在 HAN 的情况下进行循环伏安实验。在 0.1M KCl 中使用不同浓度的 Cu(II) 来研究电化学行为并计算一些热力学参数。