| Yazarlar |
Doç. Dr. Musa ERDOĞAN
Kafkas Üniversitesi, Türkiye |
Alper Önder
Türkiye |
|
Yeliz Demir
Ardahan Üniversitesi, Türkiye |
|
Ferah Cömert Önder
Türkiye |
| Özet |
| The new dibenzoazepine-substituted triazole hybrids (12-20) were designed by molecular hybridization approach and synthesized utilizing the Cu(I)-catalyzed click reaction. The hybrid structures (12-20) were obtained in high yields (74-98%) with a simple two-step synthesis strategy and fully characterized. These compounds were assessed for their influence on various metabolic enzymes including human carbonic anhydrase isoenzymes (hCA I and hCA II), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). The Ki values for the compounds concerning hCA I, hCA II, AChE, and BChE enzymes were in the ranges 29.94-121.69, 17.72-89.42, 14.09-44.68, and 1.15-48.82 nM, respectively. Compound 13 was 49.70-fold more active than tacrine (standard drug) for BChE and 5.49-fold for AChE. Compound 14 was 4.16-fold more active than acetazolamide (standard drug) for hCA I and 5.79-fold for hCA II. The cytotoxic effects of the synthesized click products were investigated on human triple-negative breast cancer cell lines. The IC50 values of the most effective compounds were calculated between 12.51 ± 1.92 and 18.07 ± 2.14 μM in MDA-MB-231 and BT-549 cells. Molecular docking and ADME predictions were performed. Then, in vitro effective compounds were analyzed by molecular dynamics (MD) simulation and MM/GBSA calculation. Consequently, click products showed good cytotoxicity and inhibition potential on colony formation in cancer cells. |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | ACS Omega |
| Dergi ISSN | 2470-1343 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | Türkçe |
| Basım Tarihi | 11-2024 |
| Cilt No | 9 |
| Sayı | 1 |
| Sayfalar | 46860 / 46878 |
| Doi Numarası | 10.1021/acsomega.4c05804 |
| Makale Linki | http://dx.doi.org/10.1021/acsomega.4c05804 |
| Atıf Sayıları |
