A new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent: Synthesis, X-ray structure, and DFT calculations

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2024-11-26 DOI:10.1016/j.molstruc.2024.140908

Mezna Saleh Altowyan , Saied M. Soliman , Morsy A.M. Abu-Youssef , Matti Haukka , Assem Barakat , Amal Yousri

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Abstract

A newly synthesized Ag(I) complex based on thiazole-azine ligand (THP) is reported. Its structure is confirmed using different spectral tools to be [Ag(THP)(H₂O)]BF₄, in which the Ag(I) is coordinated with one bidentate NN-chelate (THP) and one water molecule. Hence, the coordination geometry is identified as distorted trigonal planar. The complex crystallized in monoclinic crystal system and P2₁ space group. In addition, theoretical calculations including Hirshfeld surface, natural bond orbital (NBO), and atoms in molecules (AIM) analyses, were performed. Hirshfeld surface analysis revealed H···H (26.7%) and H···F (22.3%) interactions are being the most prominent. Additionally, the calculated natural charge of Ag(I) was found to be 0.702 e, resulting from its coordination with the surrounding ligands. The estimated NBO energies (E⁽²⁾) for the bonds between Ag(I) and donor atoms range from 24.99 to 30.72 kcal/mol. The AIM study indicated that the bonds around Ag(I) possess some covalent character. The Ag(I) complex exhibited higher activity against all tested cancer cells and microbes (except A. fumigatus) compared to its free ligand. Notably, the cytotoxicity of the new complex against HCT-116 cell line (7.23 ± 0.59 μM) was found superior to that for cisplatin (17.77 ± 1.63 μM). The selectivity index (SI) values are 16.70, 0.26, and 6.13 for [Ag(THP)(H₂O)]BF₄, THP, and AgBF₄, respectively. Hence, the Ag(I) complex is the best candidate as safe anticancer agent. In addition, the new complex (DIZ = 12–19 mm) has enhanced antimicrobial effects relative to the free THP.

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一种新的基于不对称氮型配体的银(I)配合物：合成、x射线结构和DFT计算

报道了一种新合成的以噻唑-嗪配体（THP）为基础的Ag(I)配合物。利用不同的光谱工具证实其结构为[Ag(THP)(H2O)]BF4，其中Ag(I)与一个双齿nn -螯合物（THP）和一个水分子配位。因此，将坐标几何识别为变形三角平面。该配合物在单斜晶系和P21空间群中结晶。此外，还进行了理论计算，包括Hirshfeld表面、自然键轨道（NBO）和分子中原子（AIM）分析。Hirshfeld表面分析显示，H··H（26.7%）和H··F（22.3%）相互作用最为突出。此外，计算出Ag(I)的自然电荷为0.702 e，这是由于它与周围配体的配位。Ag(I)与供体原子之间键的NBO能（E(2)）在24.99 ~ 30.72 kcal/mol之间。AIM研究表明Ag(I)周围的键具有一定的共价特征。Ag(I)复合物与游离配体相比，对所有测试的癌细胞和微生物（烟曲霉除外）都具有更高的活性。值得注意的是，新复合物对HCT-116细胞株的细胞毒性（7.23±0.59 μM）优于顺铂（17.77±1.63 μM）。[Ag(THP)(H2O)]BF4、THP和AgBF4的选择性指数分别为16.70、0.26和6.13。因此，Ag(I)配合物是安全抗癌药物的最佳候选。此外，新的配合物（DIZ = 12-19 mm）相对于游离THP具有更强的抗菌作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.