A multi-spectroscopic, computational and molecular modeling studieson anti-apoptotic proteins with Boc-D-Lys-OH
Yazarlar (4)
Prof. Dr. Emine BABUR ŞAŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
S. Yalcin Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Fahriye ERCAN Kırşehir Ahi Evran Üniversitesi, Türkiye
M. Kurt Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2020 |
| Cilt / Sayı / Sayfa | 1199 / 1 / 126981–0 | DOI | 10.1016/j.molstruc.2019.126981 |
| Makale Linki | https://www.sciencedirect.com/science/article/abs/pii/S0022286019310786 | ||
| 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 … |
| Anahtar Kelimeler |
| Anti-apoptotic | Boc-D-Lys-OH (BDLO) | DFT | FT–IR | Molecular docking |