| Yazarlar |
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye |
Mücahit Özdemir
Marmara Üniversitesi, Türkiye |
Doç. Dr. Giray Buğra AKBABA
Kafkas Üniversitesi, Türkiye |
|
Bahattin Yalçın
Marmara Üniversitesi, Türkiye |
Prof. Dr. Hacali NECEFOĞLU
Kafkas Üniversitesi, Türkiye |
| Özet |
| Two novel tetrachlorometallate salts of procaine have been designed and evaluated as potential antiviral drug candidates. Bis(procainium)tetrachlorido cadmium(II) (Complex 1) and bis(procainium)tetrachlorido cobalt(II) (Complex 2) were fully characterized via elemental analysis, FTIR spectroscopy, Mass Spectrometry, and single-crystal X-ray crystallography. The organic–inorganic hybrid complexes have an asymmetric unit that consists of one tetrachlorometallate anion and two protonated procainium cations. In order to analyze intermolecular interactions, Hirshfeld surfaces, and 2D fingerprint plots have been investigated. DFT calculations of the complexes were made and metal-to-ligand and ligand-to-metal charge transfer between metal and ligand were observed. Moreover, while the cadmium complex has a band gap of 3.63 eV, this value is greatly narrowed to 1.76 eV in the cobalt complex. The interactions of the complexes on the analgesic target, cyclooxygenase-2 enzyme, and A42R Profilin-like Protein, methyltransferase VP39 enzyme, and polymerase holoenzyme of monkeypox virus were investigated by molecular docking in order to predict its potential application as an effective antiviral drug. The interactions of the complexes with the selected targets and their binding affinity to the targets showed good inhibition performance when compared to the reference antiviral drugs. Moreover, the ADMET properties of the complexes were estimated with the help of online databases. Graphical abstract: (Figure presented.) |
| Anahtar Kelimeler |
| Novocaine | Monkeypox virus | Molecular docking | DFT | ADMET |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | CHEMICAL PAPERS |
| Dergi ISSN | 0366-6352 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 04-2024 |
| Cilt No | 78 |
| Sayı | 6 |
| Sayfalar | 3463 / 3482 |
| Doi Numarası | 10.1007/s11696-024-03320-w |
| Makale Linki | http://dx.doi.org/10.1007/s11696-024-03320-w |
| Atıf Sayıları |
