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Synthesis, structural characterization, and computational studies of a novel bis(1-(2-pyrimidyl)piperazinium tetrachlorozincate(II) complex: Insights into electronic properties, molecular docking, and drug-likeness  
Yazarlar (7)
Wijdene Nbili
University Of Carthage, Faculté Des Sciences De Bizerte, Tunus
Sibel Demir Kanmazalp
Gaziantep Üniversitesi, Türkiye
Yusuf Sert
Bozok Üniversitesi, Türkiye
Doç. Dr. Füreya Elif ÖZTÜRKKAN Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
Werner Kaminsky
University Of Washington, Amerika Birleşik Devletleri
Chérif Ben Nasr
University Of Carthage, Faculté Des Sciences De Bizerte, Tunus
Kamel Kaabi
University Of Carthage, Faculté Des Sciences De Bizerte, Tunus
Devamını Göster
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 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.
Anahtar Kelimeler
Crystallography | DFT | Drug-likeness | Hirshfeld surface | Molecular docking | UV | Zinc(II) complex
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı Journal of Molecular Structure
Dergi ISSN 0022-2860 Wos Dergi Scopus Dergi
Dergi Grubu Q2
Makale Dili İngilizce
Basım Tarihi 12-2025
Cilt No 1348
Sayı 1
Doi Numarası 10.1016/j.molstruc.2025.143496