The physical studies and interaction with anti-apoptotic proteins of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate molecule
Yazarlar (5)
Prof. Dr. Serap YALÇIN AZARKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Emine BABUR ŞAŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Uşak Üniversitesi, Türkiye
Prof. Dr. Fahriye ERCAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa KURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | CONDENSED MATTER PHYSICS (Q4) | ||
| Dergi ISSN | 1607-324X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2019 |
| Cilt / Sayı / Sayfa | 22 / 3 / – | DOI | 10.5488/CMP.22.33301 |
| Özet |
| In this work 2-(bis(cyanomethyl) amino)-2-oxoethyl methacrylate (CMA2OEM) molecule has been characterized theoretically. First, the potential energy surface has been calculated to find the lowest energy state of the molecule. After the most stable state of the molecule, Mulliken atomic charge and nonlinear-optical properties were investigated. Also in the study, binding poses of CMA2OEM molecule and anti-apoptotic proteins, such as BCL-2, BCL-w, MCL-1, AKT1 and BRAF were investigated. The molecular docking results showed that the most stable complex was obtained with this molecule and BRAF protein. The molecular docking results showed that the most stable complex was obtained with this molecule and serine/threonine-protein kinase protein. This study suggested that molecular docking approach may be a potential tool to identify the hydrogen bond interactions in order to treat a disease. Finally, this new ligand could pave the way to experimental studies. |
| Anahtar Kelimeler |
| Mulliken atomic charge | nonlinear-optical properties | molecular docking | anti-apoptotic | CMA2OEM |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 5 |
| Google Scholar | 8 |