| Yazarlar |
Swah Mohd Nashre-ul-Islam
Mangaldai College, India |
|
Kamala Kanta Borah
Mangaldai College, India |
Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye |
|
Muhammad Asam Raza
University of Gujrat, Pakistan |
|
Adnan Ashraf
University of Lahore, Pakistan |
|
Peter A. Sidhom
Faculty of Pharmacy, Egypt |
|
Mohamed A. El-Tayeb
College of Sciences, Saudi Arabia |
|
Mahmoud A.A. Ibrahim
Faculty of Science, Egypt |
|
Mai M. Rabee
Faculty of Science, Egypt |
| Özet |
| A new Zn(II) dimeric coordination complex viz. [Zn2(2-ClB)4(4-CNpy)2] (1), [where 2-ClB = 2-chlorobenzoate and 4-CNpy = 4-cyanopyridine] was synthesized at room temperature and characterized by elemental analyses, electronic spectroscopy, FT-IR spectroscopy, thermal analysis (TGA/DTG) and single crystal X-ray diffraction. Neighboring molecules of 1 self-assembled to give a 1D chain that interconnects through C−H∙∙∙O interactions to provide a layered structure. Accordingly, these layers stack perpendicularly through C−H∙∙∙Cl interactions, generating a 3D architecture of 1. Solid-state assembly stabilization was investigated through Hirshfeld surface (HS) analysis. Non-covalent interactions within the studied complex were investigated in the gas phase using density functional theory (DFT) calculations, including molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI) index, and symmetry-adapted perturbation theory (SAPT) analyses. The interactions of 1 with important targets of Alzheimer's and Parkinson's diseases were examined with the help of the molecular docking technique. The binding affinity of 1 to acetylcholinesterase and dopamine receptors was significantly higher (−9.6 and −9.9 kcal/mol, respectively) compared to the reference drugs donepezil and levodopa, respectively. |
| Anahtar Kelimeler |
| 3D architecture | Hirshfeld surface analysis | Molecular docking | Theoretical study | Zn(II) dimeric complex |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi ISSN | 0022-2860 |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2025 |
| Cilt No | 1323 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.molstruc.2024.140746 |
| Atıf Sayıları |
