Synthesis, Structural Characterization, and Computational Studies of a Novel Bis (1-(2-pyrimidyl) piperazinium Tetrachlorozincate (II) Complex: Insights into Electronic …
Yazarlar (7)
Wijdene Nbili
Sibel Demir Kanmazalp
Yusuf Sert
Doç. Dr. Füreya Elif ÖZTÜRKKAN Türkiye
Werner Kaminsky
Chérif Ben Nasr
Kamel Kaabi Kafkas Üniversitesi
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure | ||
| Makale Dili | – | Basım Tarihi | 07-2025 |
| Cilt / Sayı / Sayfa | 0 / 0 / 143496–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286025021635 | ||
| UAK Araştırma Alanları |
Anorganik Kimya
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| Özet |
| 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 … |
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