| 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 |
| 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 |
| phenylboronic acid | DFT | frontier orbital analysis | MEP | docking |
| 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-Expanded |
| 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 |
