Design of some β-lactam derivatives as prospective antibacterial agents: Synthesis, characterization, computational analysis, and molecular docking studies | European Journal of Chemistry

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Published: Sep 30, 2026

DOI: https://doi.org/10.5155/eurjchem.17.3.229-238.2761

Keywords:

β-Lactam, Schiff bases, Escherichia coli, Molecular docking, Antibacterial activity, Density Functional Theory

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Research Article

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Vol. 17 No. 3 (2026): September 2026

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Received 2025-12-30
Accepted 2026-08-30
Published 2026-09-30

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Umme Aiman Liza

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0009-0001-5971-7001

Sumaiya Khan

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0000-0003-1473-7102

Md Aman Ullah Aman

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0009-0002-3567-389X

Md Sarwar Hossen Sogib

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0009-0006-4072-7118

Md Alamgir Hossain

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0009-0003-4133-8921

Anamika Sultana

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0009-0003-5607-149X

Mohammad Mamun Hossain

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh

https://orcid.org/0000-0002-7712-2482

Abstract

A series of substituted β-lactam derivatives (3a–e) were synthesized via Schiff base intermediates using a Staudinger [2+2] cycloaddition reaction and characterized by FT-IR and ¹H NMR spectroscopy. DFT calculations (B3LYP/6-31G(d)) were performed to investigate molecular geometry, electronic properties, and reactivity descriptors. Conceptual DFT analysis revealed that compounds 3c, 3d, and 3e display high electrophilicity indices (ω = 5.84–5.99 eV), indicating strong electrophilic reactivity, while compound 3b shows the lowest electrophilicity (ω = 2.406 eV) and the largest energy gap, suggesting higher kinetic stability. Molecular electrostatic potential analysis identified key reactive sites responsible for intermolecular interactions. Molecular docking against Escherichia coli BepA metalloprotease (PDB: 6SAR) revealed good binding affinities (−7.2 to −8.1 kcal/mol), with compound 3d showing the strongest interaction. These results suggest that the synthesized β-lactam derivatives may serve as promising scaffolds for antibacterial drug development.

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Liza, U. A.; Khan, S.; Aman, M. A. U.; Sogib, M. S. H.; Hossain, M. A.; Sultana, A.; Hossain, M. M. Design of Some β-Lactam Derivatives As Prospective Antibacterial Agents: Synthesis, Characterization, Computational Analysis, and Molecular Docking Studies. Eur. J. Chem. 2026, 17, 229-238.

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Department of Chemistry, Faculty of Mathematical and Physical Sciences, Jahangirnagar University, Savar, Dhaka-1342, Bangladesh.

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