Exploring the Antifungal Potential of 1,2,4-Triazole Derivatives: A Comprehensive Study on Design and Synthesis

Abstract

Discovery of new antifungal agents is of great importance due to the increased prevalence of fungal infections and the emergence of drug-resistant strains. 1,2,4-Triazole derivatives have shown promising antifungal activity; therefore, this study aimed to design, synthesize and evaluate the antifungal potential of a series of 1,2,4-triazole derivatives. A series of 1,2,4-triazole derivatives were designed and synthesized. The compounds were characterized using FTIR, NMR and MS techniques. In silico studies including ADME properties, drug-likeness and molecular docking were carried out to evaluate the potential of the synthesized compounds as antifungal agents. In vitro antifungal activity was evaluated against Candida albicans and Aspergillus niger using the agar well diffusion method and zones of inhibition were measured. All synthesized compounds exhibited good physicochemical properties and drug-likeness profiles. Compounds AN5 and AN6 displayed the highest binding affinities of -9.2 and -10.0 kcal/mol, respectively, and showed promising antifungal activity. At a concentration of 100 μg/ml, compound AN5 exhibited zones of inhibition of 19.9 mm and 20.5 mm against C. albicans and A. niger, respectively, while compound AN6 displayed zones of inhibition of 19.5 mm and 22.5 mm, respectively. The marketed standard, namely itraconazole at the same concentration showed zones of inhibition of 23.8 mm and 24.7 mm. The designed 1,2,4-triazole derivatives, particularly AN5 and AN6, demonstrated promising antifungal activity against C.albicans and A. niger, making them potential candidates for further development as antifungal agents.