Synthesis, Anticancer Evaluation, and Theoretical Investigation of Novel Guanidine-Based Imidazole Derivatives
ChemistrySelect, cilt.11, sa.38, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 11 Sayı: 38
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/slct.74736
- Dergi Adı: ChemistrySelect
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Academic Search Ultimate (EBSCO)
- Anahtar Kelimeler: cell culture, Gaussian software, guanidine-based imidazole, molecular docking, spectroscopy
- Erciyes Üniversitesi Adresli: Evet
Özet
Fifteen new guanidine-based imidazole ring-containing compounds were synthesized and their structures were characterized by 1H NMR, 13C NMR, mass spectroscopy, and x-rays methods. The anticancer activity of the new derivatives was tested against hypopharyngeal cancer cells. Among all the compounds, compound 2h showed the most prominent and promising anticancer potential with a relatively lower IC50 value against FaDu cells. Quantum chemical characterizations of 15 new guanidine-based imidazole ring-containing compounds were performed with the Gaussian software for the B3LYP, HF, and M062X levels in the 6–31++g(d,p) basis sets. The hypopharyngeal FaDu carcinoma cell proteins (PDB ID: 3NUP, 3RCD, 3V99, 5EW3, 5HQY) were among the proteins that were tested for the activities of these 15 compounds. ADME/T analysis calculations were performed on these 15 compounds in order to predict their effects and reactions in human metabolism.