| Yazarlar (8) |
TORAMAN GÜL ÖZDEMİR
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ALPASLAN BAYRAKDAR
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|
ERCAN OĞUZ
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Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye |
|
FİKRET TÜRKAN
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|
SEVDA MANAP
|
|
ABDÜLMELİK ARAS
|
|
HAYDAR YÜKSEK
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| Özet |
| In this study, 4-((3,4-Dimethoxybenzylidene)amino)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (4a-g) reacted with formaldehyde and 2,6-dimethylmorpholine to obtain seven novel potential biologically active 4-((3,4-Dimethoxybenzylidene)amino)-2-((2,6-dimethylmorpholino)methyl)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (5a-g). The structures (5a-g) of newly synthesized compounds were characterized using FT-IR, 1H-NMR, and 13C-NMR spectral data. The synthesized compounds (5a-g) were investigated for it is in vitro enzyme inhibition properties. Results demonstrated that the newly synthesized compounds had valuable enzyme inhibition activities against acetylcholinesterase (AChE) and glutathione S-transferase (GST) enzymes. Their Ki values were calculated in the range of 0.96 ± 0.0557- 9.7967 ± 5.3105 µM, while their IC50 values were calculated in the range of 1.333–3.551 µM. Tacrine was used for AChE, Ethacrynic acid was used for GST as positive standard. Molecular docking studies revealed that compound 5b binds to AChE and compound 5f binds to GST with high affinity (−10.2 and −9.1 kcal/mol) in protein-ligand complexes. The stability of the ligand-protein complexes was confirmed by 100 ns molecular dynamics simulations. |
| Anahtar Kelimeler |
| 4,5-Dihydro-1H-1,2,4-triazol-5-one | Enzyme inhibition | Mannich base | Molecular dynamics | Schiff base | Synthesis |
| 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 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | Türkçe |
| Basım Tarihi | 02-2025 |
| Cilt No | 1321 |
| Sayı | 139733 |
| Sayfalar | 1 / 10 |
| Doi Numarası | 10.1016/j.molstruc.2024.139733 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2024.139733 |
| Atıf Sayıları | |
| SCOPUS | 1 |
| Google Scholar | 1 |
