Synthesis, characterization, antibacterial activities, molecular docking, and computational investigation of novel imine-linked covalent organic framework

• Synthesis of a novel imine-linked covalent organic framework under solvothermal conditions. • COFTDETA showed high thermal and chemical stability. • COFTDETA exhibited high sensitivity as an antibacterial agent. • Molecular docking study and computational calculation of COFTDETA were performed. In this study, a novel imine linkage covalent organic framework (COFs) was synthesized via condensation of terephthaldehyde with diethylenetriamine under solvothermal conditions to afford the corresponding COFTDETA which exhibited high thermal and chemical stability. The structure of COFTDETA was characterized by Ultraviolet–Visible spectral measurements (UV/V), Brunauer-Emmett-Teller (BET) surface area, scanning electron microscopy (SEM), Fourier transforms Infrared spectroscopy (FTIR), Thermogravimetric analyzer (TGA), Nuclear magnetic resonance (NMR) and X-ray diffraction (XRD. COFTDETA showed higher sensitivity as an antibacterial agent than tobramycin drug against different antibacterial species. The higher sensitivity is due to higher conjugation, presence of imine linkage (C = N), and free amine (NH). These experimental results were confirmed through molecular docking simulation with different kinds of proteins. Moreover, COFTDETA was optimized utilizing DFT/B3LYP/6–311(G) and HF basis set to elucidate their physical descriptor, determination of its HOMO-LUMO band gap, ESP, and (MEP) which were more correlated with biological results. Furthermore, the comparative study between experimental and theoretical results was closely related to DFT/B3LYP/6–311(G) basis set according to their 1 HNMR, 13 CNMR, and FT-IR.