Molecular docking analysis of s-triazine derivatives targeting urate oxidase: Implications for antifungal activity against Aspergillus flavus | Molecular docking analysis of s-triazine derivatives targeting urate oxidase
2025
Kovacevic, Strahinja | Karadzic, Banjac | Podunavac-Kuzmanovic, Sanja | Jevric, Lidija
Estimation of the antifungal activity of compounds is a complex task. Besides experimental analysis, it includes quantitative structure-activity relationship (QSAR) and molecular docking approaches, as in silico methods in the prediction of biological activity. The present study is focused on the molecular docking analysis of eight 6-chloro-1,3,5-triazine-2,4-diamine derivatives, including four compounds with acyclic substituents and four compounds with cyclic substituents from homologous series. Antifungal activity of these compounds towards Aspergillus flavus was determined earlier, and it was shown that all of the compounds possessed significant antifungal activity. The molecular docking study was performed on urate oxidase enzyme from A. flavus, which has a crucial function in the purine degradation process and catalysis of the oxidation of uric acid into allantoin. Therefore, the blockage of this enzyme leads to build-up of uric acid in the cell and the occurrence of oxidative stress. The purpose of the present study is to determine the interactions of the studied compounds with the amino acids from the active site of urate oxidase from A. flavus and to estimate their binding energies so the determined antifungal activity can be explained on a molecular level.
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