| Yazarlar |
Nevin Turan Özek
Muş Alparslan Üniversitesi, Türkiye |
Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Kenan Buldurun
Muş Alparslan Üniversitesi, Türkiye |
|
Naki Çolak
Hitit Üniversitesi, Türkiye |
| Özet |
| Abstract: The Schiff base ligand has been synthesized from 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate, and complexed with Ni(II), Zn(II), and Fe(II). Elemental analysis, spectral data and calculations on the DFT/UB3LYP/LANL2DZ level of the ligand and its metal(II) complexes have supported geometric and electronic characteristics of the compounds. Interactions of the products with 16 target proteins have been simulated. Kinetics stability, binding affinities (IC50), and toxic potential (TP) of the ligand-protein complexes have been approached with the aid of molecular simulation. The ligand has been identified as a compound of low toxicity. |
| Anahtar Kelimeler |
| DFT calculations | HOMO and LUMO levels | metal complex | Schiff base | toxicology |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Journal of General Chemistry |
| Dergi ISSN | 1070-3632 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2021 |
| Cilt No | 91 |
| Sayı | 8 |
| Sayfalar | 1572 / 1577 |
| Doi Numarası | 10.1134/S107036322108020X |
| Makale Linki | http://dx.doi.org/10.1134/s107036322108020x |
| Atıf Sayıları | |
| SCOPUS | 4 |
| Google Scholar | 6 |
