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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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.