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
Prof. Dr. Sibel Demir Kanmazalp Gaziantep Üniversitesi, Türkiye
Prof. Dr. Yusuf Sert Yozgat Bozok University, Türkiye
Doç. Dr. Füreya Elif ÖZTÜRKKAN Kafkas Üniversitesi, Türkiye
Werner Kaminsky
University Of Washington, Amerika Birleşik Devletleri
University Of Washington, Amerika Birleşik Devletleri
Ch´Erif Ben Nasr University Of Carthage, Faculté Des Sciences De Bizerte, Tunus
Kamel Kaabi University Of Carthage, Faculté Des Sciences De Bizerte, Tunus
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 12-2025 |
| Cilt / Sayı / Sayfa | 1348 / 1 / – | DOI | 10.1016/j.molstruc.2025.143496 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2025.143496 | ||
| UAK Araştırma Alanları |
Anorganik Kimya
Spektroskopi
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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 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 |
Science Direct
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
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 2 |