Chemical Problems; 2027; V. 25(1); p. 192-201
SYNTHESIS AND CHARACTERIZATION OF NEW TETRAZOLE COMPOUNDS AND STUDY OF THE BIOLOGICAL AND LASER ACTIVITY, MOLECULAR DOCKING, AND LIQUID CRYSTAL OF SOME COMPOUNDS
Department of Chemistry, College of Education for Women, Tikrit University
E-mail:
*elaf.dawod240@st.tu.edu.iq
Received Date: 2025-11-09
Accepted Date: 2026-01-19
Keywords:
Tetrazole, Biological activity, laser effectiveness, molecular docking, liquid crystal.
Notes:
Through this study, a number of new tetrazole derivatives were formed by reacting Schiff lead derivatives with NaN3 in the presence of DMF as a solvent using an environmentally friendly and novel approach, namely microwave. These compounds were characterized by FT-IR and 1H&13C-NMR spectra, which confirmed that the synthesized ring was successful through the disappearance of the (C=O) group and the appearance of the amine group (NH2), the azo group (N=N), and the (CH) group, which are the characteristic groups in tetrazole compounds. Compounds [E5] and [E8] were chosen because of their proven effectiveness against E. coli and S. aureus. The results showed that compound [E5] was superior to standard antibiotics in inhibiting the growth of E. coli, while compound E8 showed good activity at high concentrations where the two antibiotics were used. Laser irradiation studies also revealed a significant decrease in melting points and a change in color, indicating that the molecular structure of these derivatives is affected by photo-treatment. Computed tomography analysis of molecular docking using biotin carboxylase protein (PDB: 3jzf) showed that compound [E5] exhibits the highest binding affinity and best stability within the active site, exhibiting low binding energies and multiple interactions, including hydrogen bonds and π interactions. Furthermore, optical analysis of compounds [E5, E8] using polarized microscopy revealed that compound E5 exhibits clear phase behavior of a hexagonal columnar liquid (Colₕ) followed by a vegetative (N) phase, while compound E8 showed no liquid crystalline properties. These results confirm that the prepared tetrazole derivatives, particularly compound [E5], are promising materials for pharmaceutical and bioactive applications, with potential for future use as highly effective antibacterial agents.