| Yazarlar |
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Türkiye |
Mücahit Özdemir
Türkiye |
Doç. Dr. Giray Buğra AKBABA
Türkiye |
Doç. Dr. Mustafa SERTÇELİK
Kafkas Üniversitesi, Türkiye |
|
Bahattin Yalçın
Türkiye |
Prof. Dr. Hacali NECEFOĞLU
Kafkas Üniversitesi, Türkiye |
|
Tuncer Hökelek
Türkiye |
| Özet |
| Two new complexes of Co(II) and Zn(II) 2-chlorobenzoate (2-ClBA) with 3-cyanopyridine (CNP) of the general formula [Co(2-ClBA)2(CNP)2(H2O)2] and [Zn(2-ClBA)2(CNP)2(H2O)2] were synthesized. The structures of the complexes were characterized by single crystal XRD and FT-IR and NMR spectroscopy and Mass Spectrometry (MALDI-TOF MS) methods. Mononuclear complexes exhibit octahedral coordination. In addition, Hirshfeld surface analysis was performed to determine non-covalent interactions in crystal packing. The geometry optimization of the molecules was carried out using the LANL2DZ level of theory of the DFT method and the obtained findings were confirmed by comparing with the data obtained from the single crystal X-ray diffraction method. The theoretical and experimental bond angles and lengths are very close to each other. The effectiveness of the complexes against SARS-CoV-2 enzymes was investigated in silico using the molecular docking method, and a binding score of -8.0 kcal/mol on NSP16 of complex 1 as an inhibitor was obtained. To investigate the drug potential of the complexes, their pharmacokinetic and toxicokinetic properties were estimated by ADMET calculations. |
| Anahtar Kelimeler |
| ADMET | Arylcarboxylates | DFT | Molecular docking | SARS-CoV-2 | Transition metal 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 Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q3 |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2022 |
| Cilt No | 1250 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.molstruc.2021.131825 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2021.131825 |
| Atıf Sayıları | |
| WoS | 9 |
| SCOPUS | 9 |
| Google Scholar | 10 |
