20.500.12556/RUL-161554 Synergy of experimental and computational chemistry structure and biological activity of Zn(II) hydrazone complexes In this paper, three different Zn(II) complexes with (E)-2-(2-(1-(6-bromopyridin-2-yl)ethylidene)hydrazinyl)-N,N,N-trimethyl-2-oxoethan-1-aminium chloride (HLCl) have been synthesized and characterized by single crystal X-ray diffraction, elemental analysis, IR and NMR spectroscopy. All complexes are mononuclear, with the ligand (L) coordinated in a deprotonated formally neutral zwitterionic form via NNO donor set atoms. Complex 1 forms an octahedral geometry with the composition [ZnL$_2$](BF$_4$)$_2$, while complexes 2 [ZnL(NCO)$_2$] and 3 [ZnL(N$_3$)$_2$] form penta-coordinated geometry. Density functional theory (DFT) calculations were performed to enhance our understanding of the structures of the synthesized complexes and the cytotoxic activity of the complexes was tested against five human cancer cell lines (HeLa, A549, MDA-MB-231, K562, LS 174T) and normal human fibroblasts MRC-5. Additionally, antibacterial and antifungal activity of these complexes was tested against a panel of Gram-negative and Gram-positive bacteria, two fungal strains, and a yeast strain. It is noteworthy that all three complexes show selective antifungal activity comparable to that of amphotericin B. Molecular docking analysis predicted that geranylgeranyl pyrophosphate synthase, an enzyme essential for sterol biosynthesis, is the most likely target for inhibition by the tested complexes. zinc zinc(II) complexes hydrazone cink cinkovi(II) kompleksi hidrazon true false true Angleški jezik Slovenski jezik Članek v reviji 2024-09-12 10:14:59 2024-09-12 10:15:00 2024-09-13 04:27:52 0000-00-00 00:00:00 2024 0 0 Str. 13436-13453 iss. 32 Vol. 53 2024 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 2025-07-23 546.47 1477-9234 10.1039/D4DT01353K 205685763 RAZ_Savic_Milica_2024.pdf RAZ_Savic_Milica_2024.pdf 1 19BC1E8197E94CDF69F887345222FF7D c0cb50c3c903a62fd7cc170767840ad9ab9af39a513192ebcd9f27f42f970ed6 908074e3-70e1-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=190516 https://pubs.rsc.org/en/content/articlelanding/2024/dt/d4dt01353k 1 0d667488-70df-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=190509 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0