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Design of some β-lactam derivatives as prospective antibacterial agents: Synthesis, characterization, computational analysis, and molecular docking studies Liza, Umme Aiman Khan, Sumaiya Aman, Md Aman Ullah Sogib, Md Sarwar Hossen Hossain, Md Alamgir Sultana, Anamika Hossain, Mohammad Mamun β-Lactam Schiff bases Escherichia coli Molecular docking Antibacterial activity Density Functional Theory 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. Atlanta Publishing House LLC 2026-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2761 10.5155/eurjchem.17.3.229-238.2761 European Journal of Chemistry; Vol. 17 No. 3 (2026): September 2026; 229-238 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2761/3062 Copyright (c) 2026 Umme Aiman Liza, Sumaiya Khan, Md Aman Ullah Aman, Md Sarwar Hossen Sogib, Md Alamgir Hossain, Anamika Sultana, Mohammad Mamun Hossain https://creativecommons.org/licenses/by-nc/4.0