Synthesis of new imidazolidine derivatives: Characterization, anti-cancer potential and molecular docking
Küçük Resim Yok
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Creating safe and effective anticancer pharmaceuticals with an imidazolidine heterocyclic ring was the goal of this project. Starting with 1-(2-hydroxypropyl)imidazoline and N, N-dimethylformamide dimethyl acetal, substituted-imidazolidine derivatives (3a-h) have been generated. The anti-tumor potential of the imidazolidine derivatives (3a-h) was further investigated using the human colon cancer cell line HCT116 and the human neuroblastoma cell line SH-SY5Y. All of the synthesized compounds, except for All synthesized compounds, except for the salt 3f (1-(2-hydroxypropyl)-3-(3,4,5-trimethoxybenzyl) imidazolinium chloride) which was not active against the HCT116 cancer cell line, were active against the two cell lines. According to the results of biological tests, the inhibitory concentration (IC50) values ranged from 45.44 mu M to 663.73 mu M. The salt 3 g showed the highest anticancer effect, particularly against the HCT116 cancer cell line, with a selectivity index reaching 2.75. Also, optimized molecules were analyzed by molecular docking methods against crystal structures of Vascular Endothelial Growth Factor Receptors (VEGFR2) and Cytochrome P450 17A1, and their binding affinities, interaction details and inhibition constants were determined. The molecules were additionally evaluated for possible drug-likeness and bioavailability scores which include absorption, distribution, metabolism, excretion and toxicity aspects.
Açıklama
Anahtar Kelimeler
Imidazolidine, Anticancer potential, Colon cancer cell, Neuroblastoma cell, Molecular docking, ADMET
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1344
