| Yazarlar |
Zülbiye Kökbudak
Erciyes Üniversitesi, Türkiye |
|
Murat Saraçoğlu
Erciyes Üniversitesi, Türkiye |
|
Senem Akkoç
Süleyman Demirel Üniversitesi, Türkiye |
|
Zeynep Çimen
Ankara Hacı Bayram Veli Üniversitesi, Türkiye |
|
Mehmet İzzettin Yılmazer
Erciyes Üniversitesi, Türkiye |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| The reactions of 1-amino-2-thioxo-1,2-dihydropyrimidin derivatives 1 and 2 with chloroacetyl chloride in the presence of sodium acetate led to the formation of 7-thioxopyrazolo [1,5-f]pyrimidin-2(1H,3H,7H)-one derivatives (3 and 4) in 78–80% yields. The structure of these newly synthesized compounds 3 and 4 were fully characterized by 1H NMR, 13C NMR, FT-IR spectroscopies and elemental analyses. The quantum-chemical calculations were made to find molecular properties of the 3 and 4 by using DFT/B3LYP method with 6–311++G(2d, 2p) basis set. Quantum chemical features such as HOMO, LUMO, energy gap, ionization potential, chemical hardness, softness, electronegativity, dipole moment and etc. values for gas and solvent phase of neutral molecules were calculated and discussed. Furthermore, the cytotoxic activities of 3 and 4 were tested against human liver cancerous cell line (HepG2) and human breast cancerous cell line (MDA-MB-231) for 24 h and 48 h, respectively. |
| Anahtar Kelimeler |
| Cytotoxic activity | DFT | Pyrimidine | Quantum chemical calculations |
| 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 |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2020 |
| Cilt No | 1202 |
| Sayı | 127261 |
