Scholarlink

<p>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 (<i>Pseudomonas aeruginosa</i>, <i>Escherichia coli</i>) and Gram-positive (<i>Enterococcus faecalis</i>, <i>Staphylococcus aureus</i>) 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(<i>Z</i>)-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.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

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

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年1月10日

查看全文
  • Eman Abdelnasser,
  • Asmaa M. Fahim,
  • Daniel T. Oyekunle,
  • Abd El-Motaleb Mosad Ramadan,
  • Ahmed I. Khodair

摘要

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.