Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1348, 2025 (SCI-Expanded, Scopus)
This study presents the synthesis, structural characterization, and pharmaceutical evaluation of a novel bis(1-(2-pyrimidyl)piperazinium) tetrachlorozincate(II) complex, [ZnCl₄(C₈H₁₃N₄)₂], with potential biomedical relevance. The complex crystallizes in a monoclinic system (space group C2/c), and its cohesion is reinforced by hydrogen bonding and π–π stacking interactions. Comprehensive spectroscopic techniques (IR, UV) and single-crystal X-ray diffraction were employed to determine its structure. Quantum chemical calculations (DFT/B3LYP/LanL2DZ) revealed favorable HOMO-LUMO separation and molecular electrostatic potential (MEP) profiles, indicating reactive sites. Molecular docking studies with the NF-κB p50 homodimer (PDB: 1SVC), a therapeutic target involved in inflammation and cancer, demonstrated a strong binding affinity (−6.9 kcal/mol), supporting its inhibitory potential. Importantly, the compound complies with Lipinski's Rule of Five and exhibits promising drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles based on bioavailability radar and BOILED Egg plots. These findings collectively suggest that the title complex holds potential for future development as an anti-inflammatory or anticancer agent. Additional computational analyses, including Hirshfeld surface mapping, interaction energy frameworks, and enrichment ratio evaluations, further validate the structural and functional integrity of the compound.