Synthesis, crystal structure, Hirshfeld surface analysis, DFT investigation, and molecular docking of a Co(II) acesulfamato complex: Insights into supramolecular interactions, electronic properties, and binding behavior
Journal of Molecular Structure, cilt.1375, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1375
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.146947
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Co(II) complex, DFT, Hirshfeld surface, Hydrogen bonding, Single-crystal XRD, Supramolecular interactions
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
A novel cobalt(II) acesulfamato complex, [Co(acs)₂(H₂O)₄], was synthesized and characterized by single-crystal X-ray diffraction, spectroscopic methods, Hirshfeld surface analysis, DFT calculations, and molecular docking. The complex crystallizes in the triclinic P–1 space group and exhibits a slightly distorted octahedral CoO₆ coordination environment. The crystal packing is governed by intermolecular O–H⋯O hydrogen bonds, forming a three-dimensional supramolecular network, while Hirshfeld surface analysis confirmed the dominant contribution of O⋯H/H⋯O contacts (56%) and negligible π–π stacking interactions. DFT and TD-DFT calculations revealed the spin-dependent electronic structure of the high-spin Co(II) complex, with the β-spin channel showing greater electronic flexibility and mixed intraligand/LMCT-like excitation character. MEP analysis identified sulfonyl oxygen atoms as electron-rich hydrogen-bond acceptor sites and coordinated aqua ligands as electron-deficient hydrogen-bond donor regions. These findings agree with docking results against HIV-2 protease, where GLY A:52 and ASP A:30 interact with sulfonyl oxygen atoms, while THR A:80 interacts with the coordinated aqua ligand. The complex showed moderate binding affinity, with a binding energy of −6.32 kcal mol⁻¹. Overall, the combined experimental, theoretical, and in silico results provide insight into the structural, supramolecular, electronic, electrostatic, and binding properties of the cobalt(II) acesulfamato complex.