A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
A new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent : Synthesis, X-ray structure, and DFT calculations (2025)

Altowyan, M. S., Soliman, S. M., Abu-Youssef, M. A., Haukka, M., Barakat, A., & Yousri, A. (2025). A new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent : Synthesis, X-ray structure, and DFT calculations. Journal of Molecular Structure, 1324, Article 140908. https://doi.org/10.1016/j.molstruc.2024.140908

JYU-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Altowyan, Mezna Saleh; Soliman, Saied M.; Abu-Youssef, Morsy A.M.; Haukka, Matti; Barakat, Assem; Yousri, Amal

Lehti tai sarja: Journal of Molecular Structure

ISSN: 0022-2860

eISSN: 1872-8014

Julkaisuvuosi: 2025

Ilmestymispäivä: 26.11.2024

Volyymi: 1324

Artikkelinumero: 140908

Kustantaja: Elsevier

Julkaisumaa: Alankomaat

Julkaisun kieli: englanti

DOI: https://doi.org/10.1016/j.molstruc.2024.140908

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Tiivistelmä

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.

YSO-asiasanat: kemiallinen synteesi; kompleksiyhdisteet; tiheysfunktionaaliteoria; antimikrobiset yhdisteet

Vapaat asiasanat: Ag(I); anticancer; antimicrobial; azine; DFT; packing

Liittyvät organisaatiot

OKM-raportointi: Kyllä

VIRTA-lähetysvuosi: 2024

Alustava JUFO-taso: 1