Structure–function relationships in a square-planar Cu(ii) hybrid halometalate: experimental, DFT, molecular docking, optical, and biological studies
6 affiliations
- 1Laboratory Physical-Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax BP 1171 Sfax 3000 Tunisia
- 2University of Monastir, Preparatory Institute for Engineering Studies of Monastir Monastir 5019 Tunisia
- 3Chemistry Department, Faculty of Biotechnology, Sinai University Kantara 41632 Egypt
- 4Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh 11623 Saudi Arabia
- 5Department of Chemistry, College of Science, Northern Border University Arar Saudi Arabia
- 6Department of Chemistry Biology and Biotechnologies, University of Perugia Via Elce di Sotto 8 06123 Perugia Italy
Abstract
A novel organic–inorganic copper(ii) hybrid halometalate, (C6H8BrN2)2[CuBr4], was successfully synthesized and investigated using complementary experimental and computational approaches. Single-crystal X-ray diffraction analysis revealed discrete square-planar [CuBr4]2− anions embedded within a three-dimensional supramolecular architecture stabilized by N–H⋯Br hydrogen bonds, π–π stacking interactions, and halogen contacts. Optical studies indicated semiconducting characteristics with an estimated band gap of approximately 2.5 eV, together with a broad visible emission assigned to ligand-to-metal and/or charge-transfer transitions. Density functional theory (DFT) calculations yielded a HOMO–LUMO energy gap of 2.78 eV, consistent with the observed electronic properties, while ADMET predictions suggested acceptable aqueous solubility, moderate membrane permeability, limited blood–brain barrier penetration, and no P-glycoprotein substrate liability. Molecular docking showed favorable binding affinities toward human α/β-tubulin (PDB ID: 5J2T; −5.12 kcal mol−1) and human peroxiredoxin 5 (PDB ID: 1HD2; −4.85 kcal mol−1), in agreement with the experimentally observed antiproliferative and antioxidant performances. Biological assays further confirmed moderate free-radical scavenging capacity in DPPH and ABTS tests, together with significant cytotoxic effects against HCT-116 and HepG-2 cancer cell lines. Overall, these results establish (C6H8BrN2)2[CuBr4] as a multifunctional Cu(ii)-based hybrid material with promising prospects for both optoelectronic and biomedical applications.
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BibTeX
@article{khlifi2026structurefunction,
title = {{Structure–function relationships in a square-planar Cu(ii) hybrid halometalate: experimental, DFT, molecular docking, optical, and biological studies}},
author = {Houyem Khlifi and Wissem Hallab and Noureddine Mhadhbi and Hossam H. Nasrallah and Ahlem Guesmi and Lotfi Khezami and Naoufel Ben Hamadi and Hajir Wahbi and Ferdinando Costantino and Houcine Naïli},
journal = {RSC Advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra06802b},
url = {https://doi.org/10.1039/d6ra06802b},
note = {CC BY-NC 3.0},
}
RIS
TY - JOUR
TI - Structure–function relationships in a square-planar Cu(ii) hybrid halometalate: experimental, DFT, molecular docking, optical, and biological studies
AU - Houyem Khlifi
AU - Wissem Hallab
AU - Noureddine Mhadhbi
AU - Hossam H. Nasrallah
AU - Ahlem Guesmi
AU - Lotfi Khezami
AU - Naoufel Ben Hamadi
AU - Hajir Wahbi
AU - Ferdinando Costantino
AU - Houcine Naïli
PY - 2026
DA - 2026/10/26
JO - RSC Advances
DO - 10.1039/d6ra06802b
UR - https://doi.org/10.1039/d6ra06802b
AB - A novel organic–inorganic copper(ii) hybrid halometalate, (C6H8BrN2)2[CuBr4], was successfully synthesized and investigated using complementary experimental and computational approaches. Single-crystal X-ray diffraction analysis revealed discrete square-planar [CuBr4]2− anions embedded within a three-dimensional supramolecular architecture stabilized by N–H⋯Br hydrogen bonds, π–π stacking interactions, and halogen contacts. Optical studies indicated semiconducting characteristics with an estimated band gap of approximately 2.5 eV, together with a broad visible emission assigned to ligand-to-metal and/or charge-transfer transitions. Density functional theory (DFT) calculations yielded a HOMO–LUMO energy gap of 2.78 eV, consistent with the observed electronic properties, while ADMET predictions suggested acceptable aqueous solubility, moderate membrane permeability, limited blood–brain barrier penetration, and no P-glycoprotein substrate liability. Molecular docking showed favorable binding affinities toward human α/β-tubulin (PDB ID: 5J2T; −5.12 kcal mol−1) and human peroxiredoxin 5 (PDB ID: 1HD2; −4.85 kcal mol−1), in agreement with the experimentally observed antiproliferative and antioxidant performances. Biological assays further confirmed moderate free-radical scavenging capacity in DPPH and ABTS tests, together with significant cytotoxic effects against HCT-116 and HepG-2 cancer cell lines. Overall, these results establish (C6H8BrN2)2[CuBr4] as a multifunctional Cu(ii)-based hybrid material with promising prospects for both optoelectronic and biomedical applications.
SN - 2046-2069
ER -