Reenvisioned Pyrazine–Dangling Cu(II) Complex: Advanced Synthesis, Characterization, Crystal Structure, Integrated-DFT Assessment, Antibacterial, and In Vitro Cytotoxicity Rationalization
ChemistrySelect, cilt.11, sa.33, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 11 Sayı: 33
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/slct.74310
- Dergi Adı: ChemistrySelect
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Academic Search Ultimate (EBSCO)
- Anahtar Kelimeler: antimicrobial, crystal structure, Cu(II), cytotoxicity, DFT/ADME/T, pyrazine
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
We report one greenish, blue-colored Cu(II) complex, [Cu(pyz)(NO3)2]n 1, using a solvent-assisted technique with Cu(NO3)2·3H2O and pyrazine (pyz) in MeOH + DCM + ACN (1:1:1 M) (DCM = Dichloromethane, ACN = Acetonitrile). Spectroscopy, HRMS, SEM-EDX, and XPS structurally characterize 1. The primary research objectives focused on x-ray structure, DFT integration using basis set B3LYP/LanL2DZ and B3LYP/6-31+G (d, p), FMO, MEP, molecular docking, ADME/T, and biological activity exploration. X-ray study delineated that 1 crystallizes in the orthorhombic space group Pmna, in which the crystal unit contains one Cu(II), two pyz, and two NO3–. The Cu(II) center adopted a distorted octahedral geometry, where H-bonding interactions solely hold the supramolecular synthons. Hirshfeld surface accounts H···O (50.9%), N···Cu (3.2%), and H···N, H···C(π) (4.9%) contributions. TD-DFT rationalizes the complex optical electronic transition with (%) HOMO–LUMO contributions. Additionally, 1 and pyz showed remarkable dose-dependent antibacterial efficacy and in vitro cytotoxicity against Gram-negative (E. coli/P. aeruginosa) and Gram-positive (S. aureus/B. subtilis) bacterial strains, including cell lines HepG2 and H9c2. The biological potency is substantiated by SAR (structure–activity relationships) and DFT outcomes. These complexes are significant to researchers because they serve as a model platform for quantum magnetism, potent biological agents, and function as electrochemical sensors in materials science.