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Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations
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Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations
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Journal Article
Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations
2026
Overview
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.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
/ 631/154
/ 631/326
/ 631/45
/ 639/638
/ Anti-Bacterial Agents - chemical synthesis
/ Anti-Bacterial Agents - chemistry
/ Anti-Bacterial Agents - pharmacology
/ Bacteria
/ Benzene
/ E coli
/ Ethanol
/ Humanities and Social Sciences
/ Metal-Organic Frameworks - chemical synthesis
/ Metal-Organic Frameworks - chemistry
/ Metal-Organic Frameworks - pharmacology
/ Molecular Docking Simulation
/ NMR
/ Scanning electron microscopy
/ Science
