Crystal structure, DFT studies, in silico evaluation of as a potential inhibitor against monkeypox virus, and ADMET properties of tetrachlorometallate salts of procaine
Yazarlar (5)
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
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Chemical Papers (Q3) | ||
| Dergi ISSN | 0366-6352 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SSCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2024 |
| Cilt / Sayı / Sayfa | 78 / 6 / 3463–3482 | DOI | 10.1007/s11696-024-03320-w |
| Makale Linki | https://doi.org/10.1007/s11696-024-03320-w | ||
| UAK Araştırma Alanları |
Anorganik Kimya
Teorik Kimya
Nanoteknoloji
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| 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 … |
| Anahtar Kelimeler |
| ADMET | DFT | Molecular docking | Monkeypox virus | Novocaine |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |