Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies
Yazarlar (5)
Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye
Hakan Tahtacı Karabük Üniversitesi, Türkiye
Dr. Öğr. Üyesi Nuriye Tuna SUBAŞI Kırşehir Ahi Evran Üniversitesi, Türkiye
Mustafa Er Karabük Üniversitesi, Türkiye
Erbil Ağar Ondokuz Mayıs 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 | 12-2016 |
| Cilt / Sayı / Sayfa | 1125 / 1 / 470–480 | DOI | 10.1016/j.molstruc.2016.07.013 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286016306846 | ||
| Özet |
| In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors. |
| Anahtar Kelimeler |
| Aldehyde | B3LYP | Beta-lactam | NMR | Thiosemicarbazone |
Science Direct
Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 6 |
| Scopus | 4 |
| Web of Science | 6 |