| Yazarlar |
Tuncay KARAKURT
Ahi Evran Üniversitesi, Türkiye |
Alaaddin Çukurovalı
Fırat Üniversitesi, Türkiye |
Dr. Öğr. Üyesi Nuriye Tuna SUBAŞI
Ahi Evran Üniversitesi, Türkiye |
|
İbrahim Kani
Anadolu Üniversitesi, Türkiye |
| Özet |
| The title compound, 2-((2-(4-(3-(2,5-Dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono) methyl)phenol, was characterized by single-crystal X-ray diffraction. In order to calculate molecular geometry along with the infrared, Atoms in Molecules (AIM) analysis and H-1 and C-13 NMR chemical shift values, the density functional theory (DFT) method with 6-311G++(d,p) basis set was utilized. Experimental data were then used for comparison. While the title crystal structure is photochromic, the molecule is nonplanar. It takes on an enol form including a forceful intramolecular O-H center dot center dot center dot N hydrogen bond as well as a forceful intermolecular N-H center dot center dot center dot N hydrogen bond. The 6-311G++(d,p) basis function was used to examine the intramolecular tautomerism single proton transfer reaction of the hydrogen-bonded enol imine and keto amine monomer in the title crystal structure at the B3LYP theory level. Further, the frontier molecular orbitals (FMO), molecular docking and NLO properties were studied by using theoretical calculations. The calculated NLO properties of title compound are much greater than urea. The title compound generates a stable complex with CDK2 as is distinct from the binding energy values. These results proposed that the compound might exhibit inhibitory effect against CDK2. These are important in development of new antitumor agent. (C) 2016 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| X-ray diffraction | IR and NMR spectroscopy | NLO | AIM | Antitumor agent |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | JOURNAL OF MOLECULAR STRUCTURE |
| Dergi ISSN | 0022-2860 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2016 |
| Cilt No | 1125 |
| Sayı | 1 |
| Sayfalar | 433 / 442 |
| Doi Numarası | 10.1016/j.molstruc.2016.07.009 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286016306809 |
| Atıf Sayıları | |
| WoS | 13 |
| SCOPUS | 13 |
| Google Scholar | 15 |
