Akademik Veri Yönetim Sistemi
JOURNAL OF MOLECULAR STRUCTURE, cilt.1353, 2026 (SCI-Expanded, Scopus)
A novel Cu(II) complex, namely [Cu3(H2O)(bpy)3Cl(5FU)2(mu 3-5FU)(mu 2-OH)]& sdot;H2O & sdot;2EtOH, was synthesized and characterized using FTIR, TG/DTA and single crystal X-ray crystallography. The trinuclear Cu(II) complex is the first example containing both mono-and dianionic 5-fluorourasilate (5-FU) ligands. It consisted of neutral discrete molecules, in which three Cu(II) centres were bridged by a dianionic 5-FU ligand in a mu 3 fashion. Additionally, each Cu(II) centre was coordinated by a bidentate 2,2 '-bipyridine (bpy) ligand, and two of the Cu (II) ions were coordinated by a monodentate 5-FU ligands. Furthermore, the hydroxo ligand also acted as a bridging ligand between two copper centres. The three Cu(II) ions were five-coordinated with a distorted square-pyramidal geometry. Hirshfeld surface analysis was used to investigate non-covalent interactions. In silico studies of the Cu(II) complex against human thymidylate synthase (TS) as a cancer target protein were performed using molecular docking and molecular dynamics (MD) simulation methods. The free binding affinity of the complex toward TS was significantly higher than those of 5-fluorodeoxyuridine monophosphate (FdUMP), indicating the anticancer potential of the complex. Additionally, MD studies confirmed that the TS-Cu(II) complex was stable for a period of 100 ns.