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An in silico molecular analysis of the antifungal properties of Ageratum conyzoides

Sathish et al. | Apr 28, 2026

An <i>in silico</i> molecular analysis of the antifungal properties of <i>Ageratum conyzoides</i>
Image credit: Bánh Bao Chiên

This study explores the interaction between precocene II and trichocethecene 3-O-acetyltransferase using molecular docking simulations. Computational analysis identified several potential binding sites on the enzyme surface and predicted favorable ligand-protein interactions involving key residues. These findings provide insight into how precocene II may interact with this enzyme and demonstrate the use of computational approaches to explore potential antifungal mechanisms.

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