Conformational, Structural, Vibrational, Electronic, and MolecularDocking Studies of 3-Formylphenylboronic Acidand 4-Formylphenylboronic Acid: A Comparative Study
Yazarlar (4)
Prof. Dr. Emine TANIŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa KURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Serap YALÇIN AZARKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Fahriye ERCAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2020 |
| Cilt / Sayı / Sayfa | 94 / 13 / 2784–2796 | DOI | 10.1134/S0036024420130282 |
| Makale Linki | https://link.springer.com/article/10.1134/S0036024420130282 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |