| Yazarlar (4) |
Doç. Dr. Feyzi Sinan TOKALI
Kafkas Üniversitesi, Türkiye |
Halil Şenol
Bezm-İ Âlem Vakıf Üniversitesi, Türkiye |
|
Hande İpek Yetke
Türkiye |
|
Ebru Hacıosmanoğlu
Bezm-İ Âlem Vakıf Üniversitesi, Türkiye |
| Özet |
| In this study, new quinazoline-chromene hybrid compounds were synthesized. The cytotoxic effects on cell viability of the hybrid compounds were tested against A549 human lung adenocarcinoma and BEAS-2B healthy bronchial epithelial cell lines in vitro. In addition, the ability of the active compounds to inhibit cell migration was tested. Molecular docking studies were performed to evaluate the ligand-protein interactions, and molecular dynamics simulations were performed to determine the interactions and stability of ligand-protein complexes. In silico absorption, distribution, metabolism, and excretion (ADME) studies were conducted to estimate the drug-likeness of the compounds. Compounds 4 (IC = 51.2 µM) and 5 (IC = 44.2 µM) were found to be the most active agents against A549 cells. They are found to be more selective against A549 cells than the reference drug doxorubicin. They also have the ability to significantly inhibit cell migration. They have the best docking scores against epidermal growth factor receptor (EGFR) (-11.300 and -11.226 kcal/mol) and vascular endothelial growth factor receptor 2 (VEGFR2) (-10.987 and -11.247 kcal/mol), respectively. In MD simulations, compounds 4 and 5 have strong hydrogen bond interactions above 80% of simulation times and showed a low ligand root mean square deviation (RMSD) around 2 Å. According to the ADME analysis, compounds 4 and 5 exhibit excellent drug-likeness and pharmacokinetic characteristics. |
| Anahtar Kelimeler |
| chromene | lung cancer | molecular docking | molecular dynamics | quniazoline |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Archiv der Pharmazie |
| Dergi ISSN | 1521-4184 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q1 |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2023 |
| Cilt No | 356 |
| Sayı | 11 |
| Sayfalar | 2300423 / 0 |
| Doi Numarası | 10.1002/ardp.202300423 |
| Makale Linki | https://doi.org/10.1002/ardp.202300423 |
| Atıf Sayıları | |
| WoS | 30 |
