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Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies.
Bioinorganic Chemistry and Applications ( IF 3.8 ) Pub Date : 2018-09-06 , DOI: 10.1155/2018/7176040
Gamil A Al-Hazmi 1, 2 , Khlood S Abou-Melha 1 , Nashwa M El-Metwaly 3, 4 , Kamel A Saleh 5
Affiliation  

A series of perimidine derivatives (L1–5) were prepared and characterized by IR, 1H·NMR, mass spectroscopy, UV-Vis, XRD, thermal, and SEM analysis. Five VO(II) complexes were synthesized and investigated by most previous tools besides the theoretical usage. A neutral tetradentate mode of bonding is the general approach for all binding ligands towards bi-vanadyl atoms. A square-pyramidal is the configuration proposed for all complexes. XRD analysis introduces the nanocrystalline nature of the ligand while the amorphous appearance of its metal ion complexes. The rocky shape is the observable surface morphology from SEM images. Thermal analysis verifies the presence of water of crystallization with all coordination spheres. The optimization process was accomplished using the Gaussian 09 software by different methods. The most stable configurations were extracted and displayed. Essential parameters were computed based on frontier energy gaps with all compounds. QSAR parameters were also obtained to give another side of view about the biological approach with the priority of the L3 ligand. Applying AutoDockTools 4.2 program over all perimidine derivatives introduces efficiency against 4c3p protein of breast cancer. Antitumor activity was screened for all compounds by a comparative view over breast, colon, and liver carcinoma cell lines. IC50 values represent promising efficiency of the L4-VO(II) complex against breast, colon, and liver carcinoma cell lines. The binding efficiency of ligands towards CT-DNA was tested. Binding constant (Kb) values are in agreement with the electron-drawing character of the p-substituent which offers high Kb values. Also, variable Hammett’s relations were drawn.

中文翻译:

新型VO(II)-Perimidine配合物的合成:光谱,计算和抗肿瘤研究。

制备了一系列的嘧啶衍生物(L 1-5),并通过IR,1H·NMR,质谱,UV-Vis,XRD,热和SEM分析。除理论用途外,还通过大多数以前的工具合成和研究了五种VO(II)配合物。中性四齿键合方式是所有结合配体朝向双钒基原子的通用方法。方形锥体是为所有复合物提议的构型。XRD分析引入了配体的纳米晶体性质,而其金属离子络合物则呈现无定形外观。岩石形状是可从SEM图像观察到的表面形态。热分析验证所有配位球中是否存在结晶水。使用高斯09软件通过不同的方法完成了优化过程。提取并显示最稳定的配置。根据所有化合物的前沿能隙计算基本参数。还获得了QSAR参数,从而以L优先级提供了关于生物学方法的另一种观点3配体。将AutoDockTools 4.2程序应用于所有的嘧啶衍生物可以提高抗乳腺癌4c3p蛋白的效率。通过对乳腺癌,结肠癌和肝癌细胞系的比较研究,筛选了所有化合物的抗肿瘤活性。IC 50值代表L 4 -VO(II)复合物针对乳腺癌,结肠癌和肝癌细胞系的有希望的效率。测试了配体对CT-DNA的结合效率。结合常数(K b)值与提供高K b值的p-取代基的吸电子特性一致。此外,绘制了可变的哈米特关系。
更新日期:2018-09-06
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