Abstract：
A novel metal complex was synthesized using freshly prepared 2-Amino-5-nitro-N-[(E)-thiophen-2-yl-methylidene]aniline ligand with Zn (II) sulphate heptahydrate in a 1:1 molar ratio. The ligand and the complex were characterized using different spectroscopic techniques, and the complex was assigned a distorted square pyramidal geometry. Additionally, DNA binding assays and antibacterial activity were used to assess the biological perspectives for the synthesized complex, including the ligand and complex which was further confirmed by molecular docking. Fluorescence Spectroscopy, viscosity measurement, and adsorption measurement were used to investigate the interaction of the Zn (II) complex with CT-DNA. A comparative in vitro antibacterial activity study against Escherichia coli, Klebsiella pneumoniae, Bacillus subtilis, and Staphylococcus aureus strains were studied with free ligand and Zn (II) metal complex. The stable geometry of the complex was additionally established through computational simulation utilizing density functional theory, which was followed by the calculation of several electronic properties. The ADMET characteristics of the complex and ligand were also assessed using ADMET analysis. The in-silico ADMET properties pointed to a significant drug-likeness feature in the synthesized compounds, based on the Lipinski criteria.
摘要：
使用新鲜制备的2-氨基-5-硝基-N-[（E）-噻吩-2-基-亚甲基]苯胺配体与硫酸锌（II）七水合物以1：1的摩尔比合成了一种新型金属配合物。使用不同的光谱技术对配体和配合物进行了表征，这个复合体被分配了一个扭曲的方形金字塔几何形状。此外,DNA结合测定和抗菌活性用于评估合成复合物的生物学观点，包括通过分子对接进一步证实的配体和配合物。荧光光谱,粘度测量,和吸附测量用于研究Zn（II）配合物与CT-DNA的相互作用。对大肠杆菌的体外抗菌活性比较研究，肺炎克雷伯菌,枯草芽孢杆菌,和金黄色葡萄球菌菌株用游离配体和Zn（II）金属络合物进行了研究。通过利用密度泛函理论的计算模拟，还建立了复合物的稳定几何结构，其次是几个电子性质的计算。还使用ADMET分析评估了络合物和配体的ADMET特征。计算机中的ADMET特性表明合成化合物具有显着的药物相似性特征，根据Lipinski标准.
