Green synthesis of 2D azine-linked covalent organic framework with antibacterial activity correlated by molecular docking study and computational calculations
Kafrelsheikh University · University of Saskatchewan
Abstract
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)…
Citation impact
- FWCI
- 24.91
- Percentile
- 99%
- References
- 52
Authors
5Topics & keywords
- Antibacterial activity
- Covalent bond
- Density functional theory
- Fragment molecular orbital
- Molecular orbital
- Molecular model
- Atomic orbital
- Schiff base
- Clean water and sanitation