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Growing Science » Current Chemistry Letters » New phosphonylation route of a series of 2-AlkylBenzimidazole derivatives: Synthesis, characterization, biological evaluation, ADMET prediction, molecular docking and DFT studies

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Current Chemistry Letters
ISSN 1927-730x (Online) - ISSN 1927-7296 (Print)
Quarterly Publication
Volume 14 Issue 3 pp. 643-658, 2025

New phosphonylation route of a series of 2-AlkylBenzimidazole derivatives: Synthesis, characterization, biological evaluation, ADMET prediction, molecular docking and DFT studies Pages 643-658 Right click to download the paper Download PDF

Authors: Fatima Youssoufi, Manal Zefzoufi, Soukaina Elorchi, Abouelhaoul El Alami, Assiya Atif, Abdoul-Hakim Mohamed, Mohammed Salah, Rabiaa Fdil, Mustapha Soufyane, Hamid Sdassi

📋 Author Affiliations:
F. Youssoufi¹, A. El Alami¹, A. Atif¹, R. Fdil¹, M. Soufyane¹, H. Sdassi¹, M. Zefzoufi², S. Elorchi³, A.-H. Mohamed³, M. Salah³
¹ Bioorganic Chemistry Team, Faculty of Sciences, Chouaib Doukkali University, P.O. Box 20, El Jadida, 24000, Morocco
² Sustainable Development and Health Research Team, Faculty of Sciences and Techniques, Cadi Ayyad University, PO. Box: 549, Marrakech, 40000, Morocco
³ Molecular Modelling and Spectroscopy Research Team, Faculty of Sciences, Chouaib Doukkali University, P.O. Box 20, El Jadida, 24000, Morocco
doi 10.5267/j.ccl.2025.2.002
Crossmark
Crossref 2 Source: CrossRef

🔑 Keywords: Benzimidazole, Phosphonylation, Antimicrobial activity, ADMET, Molecular docking, DFT analysis

Abstract: A series of new benzimidazole phosphonate derivatives was obtained via nucleophilic addition of triethyl phosphite to the imine of the imidazole subgroup under solvent-free conditions. Structures of the formed products were confirmed using spectroscopic data (ATR-FTIR, 1H-NMR, 13C-NMR, and MS). The antimicrobial profiles of the synthesized compounds were examined, and promising activities against Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Candida albicans were revealed, showing significant inhibition zone diameters ranging from 13 to 17 mm. Alongside these experimental findings, in silico investigations were conducted using ADMET characteristics, which showed a positive pharmacokinetic profile and provided valuable information on potential interactions with target molecules. Besides, docking studies against tested microorganisms revealed further insights on the compounds’ binding interactions with the active sites. Finally, DFT analysis was performed to shed light on the synthesis of novel molecules.

How to cite this paper
APA: Youssoufi, F., Zefzoufi, M., Elorchi, S., Alami, A., Atif, A., Mohamed, A., Salah, M., Fdil, R., Soufyane, M & Sdassi, H. (2025). New phosphonylation route of a series of 2-AlkylBenzimidazole derivatives: Synthesis, characterization, biological evaluation, ADMET prediction, molecular docking and DFT studies. Current Chemistry Letters, 14(3), 643-658.
Chicago/Turabian: Youssoufi, F., Zefzoufi, M., Elorchi, S., Alami, A., Atif, A., Mohamed, A., Salah, M., Fdil, R., Soufyane, M & Sdassi, H. 2025. "New phosphonylation route of a series of 2-AlkylBenzimidazole derivatives: Synthesis, characterization, biological evaluation, ADMET prediction, molecular docking and DFT studies." Current Chemistry Letters 14, no. 3 (2025): 643-658.
AMA: Youssoufi, F., Zefzoufi, M., Elorchi, S., Alami, A., Atif, A., Mohamed, A., Salah, M., Fdil, R., Soufyane, M & Sdassi, H. New phosphonylation route of a series of 2-AlkylBenzimidazole derivatives: Synthesis, characterization, biological evaluation, ADMET prediction, molecular docking and DFT studies. Current Chemistry Letters. 2025;14(3):643-658.

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Journal: Current Chemistry Letters | Year: 2025 | Volume: 14 | Issue: 3 | Views: 445 | Reviews: 0

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  • A review on synthetic approaches for obtaining and chemical modification of 1,2,4-triazolo[3,4-b][1,3,4]thiadiazole based heterocyclic compounds

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