| Yazarlar |
Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Mustafa KURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Serap YALÇIN AZARKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Fahriye ERCAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
| Özet |
| Abstract: Phenylboronic acids are used as synthetic intermediates in organic synthesis Suzuki-Miyaura reaction is important for the synthesis of many inhibitors of serine proteases. Geometry optimization was performed for the eight possible conformations of 3-formylphenylboronic acid (3FPBA) and 4-formylphenyl-boronic acid (4FPBA) using the DFT/B3LYP method with the 6-311++G(d,p) basis set. According to the theoretical calculation results, C3 conformation was found more stable than other conformations. The compounds 3FPBA and 4FPBA were investigated by using FT-IR (4000–400 cm–1), dispersive Raman (4000–40 cm–1) spectroscopy and theoretical DFT/B3LYP/6-311++G(d,p) calculations. The calculation results have been compared with observed values, which agree with each other. Natural bonding orbital (NBO) analysis was performed to analyze the hyper-conjugative stability of the molecule, molecular orbital interaction and charge delocalization. Frontier orbitals (FMOs) were identified to describe the reactivity of the title molecules. The calculated UV–Vis absorption spectrum was analyzed using the TD-DFT approach. Furthermore, molecular docking studies of 3FPBA and 4FPBA compounds were performed with anti-apoptotic proteins. Our finding shows compounds 3FPBA and 4FPBA have same binding affinity with each of anti-apoptotic proteins. |
| Anahtar Kelimeler |
| DFT | docking | frontier orbital analysis | MEP | phenylboronic acid |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Journal of Physical Chemistry A |
| Dergi ISSN | 0036-0244 |
| Dergi Tarandığı Indeksler | SCI |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2020 |
| Cilt No | 94 |
| Sayı | 13 |
| Sayfalar | 2784 / 2796 |
| Doi Numarası | 10.1134/S0036024420130282 |
| Makale Linki | https://link.springer.com/article/10.1134/S0036024420130282 |
| Atıf Sayıları |
