Novel 1,3,4-Oxadiazolyltriazole-Derived Phthalazine Scaffolds: Design, Synthesis, Bioactive Evaluation and Computational Docking Study
Abstract
In this study, a series of novel hybrid compounds comprising phthalazine and 1,3,4-oxadiazolyl‒triazole moieties were synthesized. The structures of all synthesized compounds were characterized using FT-IR, 1H NMR, 13C NMR and mass spectrometric techniques. The antibacterial and antifungal activity of synthesized compounds was assessed in vitro using the inhibitory zone method against strains of fungi, Gram-negative and Gram-positive bacteria with the largest inhibition zone diameters ranging from 35.80 to 45.01 mm, respectively. Among the tested compounds, 5a, 5e, 7a and 7d demonstrated the superior antibacterial activity against S. aureus and E. coli when compared to the standard medication (levofloxacin). Compound 7d showed potent antifungal activity with zone of inhibition values of 30.24 ± 0.14 and 31.56 ± 1.20 mm against A. flavus and C. albicans, respectively. Furthermore, the most bacterial strains rely on DNA gyrase for nucleic acid synthesis, molecular docking studies were conducted against DNA gyrase from S. aureus (PDB ID: 2XCR) and topoisomerase IV from E. coli (PDB ID: 1S14). These results suggest that compound 7d holds a potential lead compound for the development of new antibiotics. The molecular docking analysis of compounds 5a, 7a and 7d demonstrated a good interaction with the target protein with a high docking score of -7.52, -7.12 and -6.96 kcal/mol, respectively. The synthesized novel compounds represent a valuable scaffold that can be further optimized…
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