Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies
Yazarlar (3)
Kırşehir Ahi Evran Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Belgin ERDEM
Kırşehir Ahi Evran Üniversitesi, Türkiye
| 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 | İngilizce | Basım Tarihi | 02-2023 |
| Cilt / Sayı / Sayfa | 1273 / 1 / – | DOI | 10.1016/j.molstruc.2022.134279 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2022.134279 | ||
| Özet |
| In this article, we synthesized a [CuI(4-pyridinecarboxaldehyde)4] complex characterized by CHN analyses, FT-IR, UV-Vis, and DFT. The spectroscopic characteristics and biological activities of the synthesized complex were investigated using quantum mechanical methods using combined experimental and computational approaches. The orbital NBO and topological AIM approaches were used to investigate intermolecular interactions. According to the second-order perturbation energy analysis, the majority of the E(2) stabilization energies of of LP(N) → LP∗(Cu) are higher than those of LP(I) → LP∗(Cu), implying that the nitrogen atom in the complex is the main contributor to coordination. In addition, the biological activities of the title complex were investigated by using molecular docking analysis. In this investigation, the title Cu (I) complex was the most active molecule, with the maximum antibacterial activity against S. aureus and S. epidermidis infections that should be further clinically investigated due to its effective anti and anti-quorum sensing properties. The title complex showed good antiquorum-sensing activity when tested against C. violaceum ATCC 12472. Furthermore, in-silico molecular docking investigations corroborated the chemical activity correlations. The Cu (I) combination has a maximum dock score for some of the active chemicals. |
| Anahtar Kelimeler |
| Antibacterial activity | Copper complex | DFT | Molecular docking | Pyridinecarboxaldehyde |
Science Direct
Copper(I) iodide complex with 4-pyridinecarboxaldehyde ligand: Synthesis, spectroscopic characterisation, AIM and NCI analysis combined with molecular docking and antibacterial activity studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 8 |