| Yazarlar (4) |
Emine Babur Şaş
|
Prof. Dr. Serap YALÇIN AZARKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Prof. Dr. Fahriye ERCAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Prof. Dr. Mustafa KURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| Synthesized molecules have attracted much interest due their biological activity. Anti-apoptotic proteins such as BCL-2, BCL-w, MCL-1, AKT1 and BRAF have potential roles in apoptosis mechanism. Suppression of these anti-apoptotic proteins may lead to apoptosis of cancer cells. In this study; spectroscopic, electronic and biological properties of Boc-D-Lys-OH (BDLO) molecule have been examined using quantum chemical calculations. First of all, the molecule was optimized and geometric structure parameters and vibrational wavenumbers were calculated by DFT/B3LYP methods 6-311G++(d,p) basis set. The calculated wavenumbers were then compared with the experimental values of the FT-IR and FT-Raman spectra. Finally, the molecular docking was determined for anti apoptotic proteins with BDLO molecule. The results showed Boc-D-Lys-OH molecule had more binding affinity with AKT1 and concluded this molecule can be used as a potential inhibitor of anti apoptotic proteins and a novel chemotherapy molecule. The electronic properties such as frontier molecular orbital and molecular electrostatic potential (MEP) obtained from these methods at different solvent conditions and gas phase were also studied. |
| Anahtar Kelimeler |
| Anti-apoptotic | Boc-D-Lys-OH (BDLO) | DFT | FT–IR | Molecular docking |
| 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 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2020 |
| Cilt No | 1199 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.molstruc.2019.126981 |
| Makale Linki | https://www.sciencedirect.com/science/article/abs/pii/S0022286019310786 |
