一种新型的腙配体（o-H2BMP）N-苯并[d]噻唑-2-基-3-氧代-3-（2-（1-(吡啶-2-基)乙烯基)肼基）丙酰胺及其Cu(II)、Cd(II)和VO(II)配合物通过各种光谱分析（傅里叶变换红外光谱、紫外-可见光谱、1H/13C NMR光谱、质谱联用液相色谱和电子顺磁共振光谱）以及元素分析、热重分析/差热分析和磁矩测量进行了结构表征。还对自由配体和其金属配合物进行了粉末X射线衍射分析，以确定其晶体结构和原子间距离。它还提供了有关晶胞尺寸和平均结晶粒度的信息。此外，采用基于密度泛函理论的Gaussian (09)软件结合B3LYP功能和LANL2DZ/6-31+G(d,p)混合基组对几个不同特征，如分子静电势、E HOMO 和E LUMO 进行了几何优化和计算研究。此外，为了预测络合相互作用在溶液态研究中的影响，在Cu(II)的缺席/存在下进行了电化学测量。作为生物学检查的一部分，分别对每个化合物进行了抗氧化和抗菌试验，此外还通过MTT试验对所有分离配合物进行了细胞毒性评估，与相应的金属盐进行比较。还应用MOE (分子操作环境)方法，以原子水平模拟表达在乳腺癌中的蛋白质与分离化合物之间的界面。©2023美国化学学会出版。

A novel hydrazone ligand (o-H2BMP) N-(benzo[d]thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)propanamide alongside its Cu(II), Cd(II), and VO(II) complexes were prepared and structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV-visible spectroscopy, 1H/13C NMR spectroscopy, liquid chromatography coupled to mass spectrometry, and electron paramagnetic resonance spectroscopy) as well as by elemental analysis, thermal gravimetry analysis/differential thermal analysis, and magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free ligand and its metal complexes to determine the crystallographic structures and atomic spacing. It also provided information on unit cell dimensions and the average crystallite size. Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E HOMO, and E LUMO. Moreover, electrochemical measurements were performed for Cu(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. As part of the biological examination, antioxidant and antimicrobial assays were conducted for each compound individually, in addition to cytotoxicity evaluations via MTT assays for all isolated complexes compared to the corresponding metal salts. The MOE (molecular operating environment) approach was also applied to model the interface between the isolated compounds and proteins that were expressed in breast cancer at the atomic level.© 2023 The Authors. Published by American Chemical Society.