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.

中文翻译：

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新型[{(2-氨基-5-硝基-N-[(E)-噻吩-2-基-亚甲基]苯胺-κ3N1:N4:S)(硫酸酯-κ2O1:O3)}锌(II)]的合成物理化学和生物学视角探索的综合体：实验和计算相结合的研究

摘要

使用新制备的 2-氨基-5-硝基-N-[(E)-噻吩-2-基亚甲基]苯胺配体与七水硫酸锌 (II) 以 1:1 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复合物进行了表征，并且该复合物被指定为扭曲的方锥体几何形状。此外，还使用 ​​DNA 结合测定和抗菌活性来评估合成复合物的生物学前景，包括配体和复合物，并通过分子对接进一步证实。使用荧光光谱、粘度测量和吸附测量来研究 Zn (II) 配合物与 CT-DNA 的相互作用。采用游离配体和 Zn (II) 金属络合物对 大肠杆菌、肺炎克雷伯菌、 枯草芽孢杆菌 和 金黄色葡萄球菌 菌株进行体外抗菌活性比较研究。另外，通过利用密度泛函理论的计算模拟建立了复合物的稳定几何形状，然后计算了几种电子特性。还使用 ADMET 分析评估了复合物和配体的 ADMET 特征。根据 Lipinski 标准，计算机 ADMET 特性表明合成化合物具有显着的药物相似性特征。