Accès ouvert

Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations

Article scientifique 2026 Anglais

Résumé

A two-dimensional covalent organic framework (2D-COF), COFTHB, was synthesized via a Schiff base condensation of terephthaldehyde and 1,4-hydrazonmethylbenzene under green, room-temperature conditions. COFTHB exhibits a mesoporous structure (pore size = 3.68 nm), excellent chemical stability, and high thermal stability up to 629 °C. It demonstrated superior antibacterial activity against both Gram-negative (Pseudomonas aeruginosa, Escherichia coli) and Gram-positive (Enterococcus faecalis, Staphylococcus aureus) bacteria compared to hydrazonmethyl benzene and a model compound (M). Molecular docking simulations revealed the interactions of COFTHB with various proteins, while Density Functional Theory (DFT) (WB97XD/6-311G) analysis of COFTHB, HB (1,4-bis(Z)-hydrazonomethyl benzene), and the model compound provided insights into their electronic properties, reactivity, and resonance effects through Frontier Molecular Orbitals (FMO), Electrostatic Potential (ESP), and Molecular Electrostatic Potential (MEP) analyses. These results suggest COFTHB as a promising platform for antibacterial applications in water treatment.

Citer ce document

Abdelnasser, E., Fahim, A., Oyekunle, D., Ramadan, A., Khodair, A. (2026). Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations. https://doi.org/10.1038/s41598-025-32900-3

Accès au document

Texte intégral en lecture en ligne, réservé aux abonnés SPHAERO et aux membres de l'institution. Se connecter

Voir l'article sur le site de la revue

Auteur(s)

Eman Abdelnasser Asmaa M. Fahim Daniel T. Oyekunle Abd El‐Motaleb M. Ramadan Ahmed I. A. Khodair

Statistiques

Consultations : 1

Téléchargements : 0