New Materials, Compounds and Applications

In this study, a novel series of bis-1,2,3-triazole derivatives were synthesized from terephthalic aldehyde via azide-alkyne cycloaddition reactions involving bis-hydrazone-based dichlorodiazadienes and sodium azide. The structures of the synthesized compounds were characterized using NMR spectroscopy and their biological activity profiles were computationally predicted using state-of-the-art cheminformatics platforms including AntiVir-Pred, AntiBac-Pred and AntiFungal-Pred. The in silico antiviral activity prediction revealed that compounds 2 and 5 displayed high probability of activity (Pa > 0.6) against key viral targets such as the replicase polyprotein of SARS-CoV-2 and the genome polyprotein of Dengue virus, highlighting their potential as antiviral drug candidates. Antibacterial screening indicated that compounds 1-7, particularly compound 6 (bearing a 4-bromo substituent), showed promising activity against Yersinia pestis (Pa = 0.6972), while the activity against other bacterial strains was relatively low. Moreover, antifungal profiling suggested that compounds 2, 7 and 8 had notable activity, especially against Cryptococcus bacillisporus, Rhizopus oryzae and Absidia corymbifera, with Pa values ranging from 0.3970 to 0.5658. These findings demonstrate the potential of terephthalic aldehyde-derived bis-triazole compounds as multi-target antimicrobial agents. However, it is important to note that all biological activity predictions were performed solely through in silico methods and have not yet been validated by experimental (in vitro or in vivo) assays. Therefore, further biological testing is necessary to confirm the therapeutic relevance and safety of these compounds. The integration of synthetic chemistry with predictive computational tools provided a time- and resource-efficient strategy for prioritizing compounds for further biological evaluation and structural optimization.