Akademik Veri Yönetim Sistemi
Polyhedron, cilt.295, 2026 (SCI-Expanded, Scopus)
A series of dinuclear Pd(II)-PEPPSI type complexes with N-heterocyclic carbene (NHC) ligand were synthesized and characterized by 1H and 13C NMR spectroscopy, IR, elemental analyses, and mass spectrometry. These dinuclear PEPPSI type NHC–palladium complexes exhibited efficient catalytic activities for the direct arylation reactions of 3,5-dimethylisoxazole, 1-methyl-2-pyrrolecarboxaldehyde with aryl bromide. Additionally, the antiproliferative activities of three palladium(II) complexes 2a, 2b and 2c were evaluated using the MTT assay in two cancer cell lines (A549 and HeLa) and one non-tumorigenic cell line (hTERT). Complexes 2a–2c were evaluated for antiproliferative activity, revealing that 2a exhibited the highest potency and selectivity (IC₅₀ = 13.4–12.6 μM; SI = 6.5–6.9) against A549 and HeLa cells. Complex 2b showed moderate activity and 2c the weakest. The elevated IC₅₀ values in hTERT cells highlight the tumor selectivity of these Pd complexes, positioning 2a as the most promising anticancer candidate. Furthermore, the quantum mechanical computations of the Pd-complexes (2a-2c) were performed at HF/6-31G(d,p)/LANL2DZ, for structural optimization and confirmations by no imaginary frequency, following the IRC “Intrinsic Reaction Coordinate” computations. Then, the FMO analyses of the complexes were conducted withthe same theory to determine the global reactivity directions and possible sites. Additionally, molecular docking analyses were performed against the crystal structures of VEGFR2, estrogen receptor, and ERK2. 2b has the best binding affinity against VEGFR2 with −8.46 kcal/mol, while 2c has remarkable interactions against estrogen receptor and ERK2 with −9.27 kcal/mol and − 7.05 kcal/mol binding values, respectively. Also, the interactions between DNA and the molecules were analyzed.