Planar π‒π stacking interactions stabilized 3D structure of a dimeric Zn(II) complex: Crystal structure, DFT calculations, and anti-Alzheimer and anti-Parkinson potentials
Yazarlar (9)
Swah Mohd. Nashre-Ul-Islam
Mangaldai College, Hindistan
Kamala Kanta Borah
Mangaldai College, Hindistan
Doç. Dr. 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, Mısır
Mohamed A. El-Tayeb
College Of Sciences, Suudi Arabistan
Mahmoud A.A. Ibrahim
Faculty Of Science, Mısır
Mai M. Rabee
Faculty Of Science, Mısır
| 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 | Türkçe | Basım Tarihi | 02-2025 |
| Cilt / Sayı / Sayfa | 1323 / 1 / – | DOI | 10.1016/j.molstruc.2024.140746 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2024.140746 | ||
| 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 |
Science Direct
Planar π‒π stacking interactions stabilized 3D structure of a dimeric Zn(II) complex: Crystal structure, DFT calculations, and anti-Alzheimer and anti-Parkinson potentials
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 2 |
| Google Scholar | 2 |