Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1348, 2025 (SCI-Expanded)
In this study, three novel Schiff base ligands (HL1TPP–HL3TPP), each incorporating a lipophilic triphenylphosphonium (TPP⁺) moiety, and their corresponding half-sandwich Ru(II) complexes were synthesized and structurally characterized. The anti-proliferative activities of these compounds were evaluated using the MTS assay on one healthy cell line [HUVEC – Human Umbilical Vein Endothelial Cells] and three cancer cell lines [H2452 (mesothelioma), YKG-1 (glioblastoma), and OUMS (chondrosarcoma)]. All compounds-except for [Ru(η⁶-p-cymene)(L1TPP)(Cl)]PF₆-exhibited lower IC₅₀ values against the YKG-1 cell line compared to HUVEC, suggesting selective cytotoxicity. Notably, [Ru(η⁶-p-cymene)(L2TPP)(Cl)]PF₆ demonstrated the most potent anticancer activity on the YKG-1 line, with an IC₅₀ value of 12.46 µg/mL. The DNA-binding interactions of the ligands and their Ru(II) complexes were explored via spectroscopic and viscosity-based techniques, revealing a consistent groove-binding mode for all compounds. Additionally, comprehensive computational analyses were conducted to better understand the structural and biological properties of the synthesized molecules. Geometry optimizations, HOMO–LUMO energy calculations, ionization energy, electron affinity, global hardness, and chemical potential values were obtained using density functional theory (DFT) at the B3LYP/LANL2DZ level. Molecular electrostatic potential (MEP) surfaces were also generated to visualize the electronic distribution. These electronic and physicochemical parameters provided insights into the compounds' stability, reactivity, and potential bioactivity.