Synthesis, characterization, biological activity, density functional theory (DFT) and molecular docking of some new imidazolidin-4-one derivatives
5 affiliations
- 1Tikrit University, College of Education for Pure Science, Chemistry Department, Iraq; Corresponding author.
- 2Department of Medical Laboratory Techniques, Al-Hawija Technical Institute, Northern, Iraq
- 3Tikrit University, College of Education for Pure Science, Chemistry Department, Iraq
- 4Ministry of Education, Salah al-Din Education Directorate, Tikrit, Iraq
- 5Department of General Sciences, College of Basic Education-Haditha, Anbar University, Iraq
Abstract
Novel imidazolidin-4-one derivatives (F 7 -F 11 ) have been synthesized via cyclization reactions of the corresponding hydrazones with glycine in absolute ethanol. The synthesized compounds were characterized by FT-IR, 1 H NMR, 13 C NMR, elemental analysis and thin-layer chromatography. The antibacterial activity of the compounds was tested against Staphylococcus aureus and Escherichia coli bacteria using the agar well diffusion method at three concentrations, where ampicillin served as a reference antibiotic. Compound [F 9 ] had the maximum zone of inhibition for S. aureus bacteria (26 mm) and compound [F 8 ] had the maximum zone of inhibition for E. coli bacteria (20 mm) at 0.01 mg/mL. The electronic properties of the studied compounds were determined by density functional theory at the B3LYP/6-311G(2d,2p) level of theory. [F 9 ] had the minimum chemical hardness (η = 0.0622) and the maximum global electrophilicity index (ω = 0.4415). The predictions of physicochemical and drug-like properties obtained by using SwissADME were found to provide theoretical insights into the investigated compounds. Molecular docking of the compounds was performed against biotin carboxylase enzyme of E. coli (PDB ID: 3JZF) and biotin protein ligase of S. aureus (PDB ID: 4DQ2). [F 8 ,F 9 ] had good predicted docking scores of −6.3 and −7.5 kcal/mol, respectively.
Related
- Brominated 1,4-dihydropyridine derivatives as potential insecticides against the cotton aphid (Aphis gossypii): synthesis, characterization, biological evaluation, and molecular docking studies.
- Design, synthesis, and biological evaluation of novel 4,5-diaryl-1,2,3-thiadiazole derivatives: anticancer activity and molecular docking studies
- Synthesis, RSM-based optimization, biological evaluation, and molecular modeling of novel (R)-carvone-derived isoxazole derivatives as antibacterial agents
- A review of multicomponent synthesis of Betti-base amidoalkyl naphthol (AAN) derivatives as substances of biological interest.
- Recent advances in the synthesis, structural diversification, and biological evaluation of sulfamethoxazole derivatives.
BibTeX
@article{albadrany2026synthesis,
title = {{Synthesis, characterization, biological activity, density functional theory (DFT) and molecular docking of some new imidazolidin-4-one derivatives}},
author = {Khalid A. Al-Badrany and W.M.R. Al-joboury and Yosef Othman Homeda and Jamil N. Saleh and Mohammed J. Saleh and Aws Z. Abdulmajeed},
journal = {Results in Chemistry},
year = {2026},
month = oct,
doi = {10.1016/j.rechem.2026.103986},
url = {https://doi.org/10.1016/j.rechem.2026.103986},
note = {CC BY},
}
RIS
TY - JOUR
TI - Synthesis, characterization, biological activity, density functional theory (DFT) and molecular docking of some new imidazolidin-4-one derivatives
AU - Khalid A. Al-Badrany
AU - W.M.R. Al-joboury
AU - Yosef Othman Homeda
AU - Jamil N. Saleh
AU - Mohammed J. Saleh
AU - Aws Z. Abdulmajeed
PY - 2026
DA - 2026/10/30
JO - Results in Chemistry
DO - 10.1016/j.rechem.2026.103986
UR - https://doi.org/10.1016/j.rechem.2026.103986
AB - Novel imidazolidin-4-one derivatives (F 7 -F 11 ) have been synthesized via cyclization reactions of the corresponding hydrazones with glycine in absolute ethanol. The synthesized compounds were characterized by FT-IR, 1 H NMR, 13 C NMR, elemental analysis and thin-layer chromatography. The antibacterial activity of the compounds was tested against Staphylococcus aureus and Escherichia coli bacteria using the agar well diffusion method at three concentrations, where ampicillin served as a reference antibiotic. Compound [F 9 ] had the maximum zone of inhibition for S. aureus bacteria (26 mm) and compound [F 8 ] had the maximum zone of inhibition for E. coli bacteria (20 mm) at 0.01 mg/mL. The electronic properties of the studied compounds were determined by density functional theory at the B3LYP/6-311G(2d,2p) level of theory. [F 9 ] had the minimum chemical hardness (η = 0.0622) and the maximum global electrophilicity index (ω = 0.4415). The predictions of physicochemical and drug-like properties obtained by using SwissADME were found to provide theoretical insights into the investigated compounds. Molecular docking of the compounds was performed against biotin carboxylase enzyme of E. coli (PDB ID: 3JZF) and biotin protein ligase of S. aureus (PDB ID: 4DQ2). [F 8 ,F 9 ] had good predicted docking scores of −6.3 and −7.5 kcal/mol, respectively.
SN - 2211-7156
ER -