Room temperature synthesis of novel azine-linked covalent organic framework: molecular docking, theoretical investigation studies, and antimicrobial activity

Abstract

In this study, an azine-linked covalent organic framework (COFTH) was synthesized via a Schiff base reaction between terephthaldehyde and hydrazine hydrate at room temperature. COFTH was promoted in dioxane at room temperature, compared with traditional solvothermal reactions in organic solvents. This synthesis has the advantages of large-scale production, simplicity, safety, low cost, and short reaction time. The synthesized COFTH has a large surface area, excellent thermal and chemical stability. It has a large surface area of 118.358 m2 g−1 with a pore size of 1.80 nm and a pore volume of 0.113 cm3/g. It showed higher sensitivity as an antibacterial agent than tobramycin against, gram‐negative bacterial (Escherichia coli and Pseudomonas aeruginosa) and gram-positive bacteria (Staphylococcus aureus, Enterococcus faecalis). Moreover, molecular docking analysis of COFTH was performed to understand the molecular interaction with different proteins and their reactivity with COFTH. In addition, the computational calculation studies of COFTH, terephthaldehyde, and NH2NH2 were performed to elucidate their physical properties, FMO, ESP, and MEP. Furthermore, the correlation of 1H NMR and 13C NMR was confirmed via DFT/WB97XD/6–311(G) basis set.