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Designing, spectroscopic and structural characterization and evaluation of biological potential as well as molecular docking studies of Zn(II)-based metallo-pharmaceuticals
Journal of the Iranian Chemical Society ( IF 2.4 ) Pub Date : 2021-01-02 , DOI: 10.1007/s13738-020-02142-3
Mehwish Tahir , Muhammad Sirajuddin , Muhammad Zubair , Ali Haider , Akhtar Nadman , Saqib Ali , Fouzia Perveen , Haris Bin Tanveer , Muhammad Nawaz Tahir

Six new Zn(II) carboxylates derived from 2-(3-chlorophenyl) acetic acid, 2-(2-chlorophenyl) acetic acid and 2-(2-methoxy phenyl) acetic acid were synthesized and characterized by FTIR, multinuclear NMR (1H and 13C NMR) and single-crystal XRD. The geometry around the Zn atom in complexes 1 and 2 is distorted tetrahedral and distorted trigonal bipyramidal, respectively. The compounds were assessed for DNA interaction using UV–visible spectroscopy and viscosity measurements approving a partial intercalation mode of interaction. The interaction of compounds with CTAB was carried out by conductometric method showing a strong interaction with CTAB, which is noticeable from relatively higher CMC and negative Gibbs free energy of micellization. The IC50 values of the synthesized compounds were highly efficient in contrast to the standard Glucantime. The activity represents a higher multitude interaction that might be a cause of enhanced antileishmanial activity. The results of cytotoxicity revealed that the activity of the compounds is higher even at lower concentrations which make them biocompatible as potent drug applicants for further researches in this field. Molecular docking studies also confirm the partial intercalation for the screened compounds with DNA.



中文翻译:

基于锌(II)的金属药物的生物潜力的设计,光谱和结构表征以及评估以及分子对接研究

合成了六种由2-(3-氯苯基)乙酸,2-(2-氯苯基)乙酸和2-(2-甲氧基苯基)乙酸衍生的新的Zn(II)羧酸盐,并通过FTIR,多核NMR对其进行了表征(1 1 H和13 C NMR)和单晶XRD。配合物12中Zn原子周围的几何是扭曲的四面体和扭曲的三角双锥体。使用紫外-可见光谱法和粘度测量法评估了化合物的DNA相互作用,从而证明了相互作用的部分嵌入模式。化合物与CTAB的相互作用是通过电导法进行的,显示出与CTAB的强相互作用,这从相对较高的CMC和胶束化的负吉布斯自由能中可以看出。IC 50与标准的Glucantime相比,合成的化合物具有更高的效率。该活动代表了更高程度的互动,这可能是增加抗锯齿动物活动的原因。细胞毒性的结果表明,即使在较低的浓度下,该化合物的活性也较高,这使其成为该领域进一步研究的强效药物申请人的生物相容性。分子对接研究还证实了所筛选化合物与DNA的部分插入。

更新日期:2021-01-03
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