Akademik Veri Yönetim Sistemi
ChemistrySelect, cilt.10, sa.39, 2025 (SCI-Expanded, Scopus)
Coumarin compounds are found in the structures of many plants in nature and play important roles in plant physiology. In this study, novel coumarin compounds (CT) were synthesized through a three-step reaction and characterized. Subsequently, the cytotoxic and genotoxic effects of the synthesized compounds on the development of Allium cepa cells were investigated. Additionally, optimized structure, HOMO–LUMO, MEP analysis, and molecular docking studies were performed within the scope of theoretical studies. Cytogenetic effects were investigated in A. cepa root cells using the Allium test system at six different doses (0.5, 1.0, 5.0, 10.0, 50, and 100 µM). Cytogenetic studies showed that 0.5 µM doses of CT-4 and 1.0 µM doses of CT-5 did not have a significant toxic effect on the development of A. cepa plant (p > 0.05). According to the findings obtained from theoretical studies, when the optimized structures were compared, CT-4 was found to be the most stable molecule among all molecules, while CT-5 had the best interaction with the PDB:2YOK protein, with a binding energy of −10.4 kcal/mol. When the experimental and theoretical studies are evaluated, it is thought that CT-4 and CT-5 compounds can be considered as potential fungicide candidates for A. cepa root cells.