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June 19, 2026Biology0 citationsOpen Access

Study on the Antifungal Activity and Molecular Docking of Polyester Metabolites from Talaromyces striatoconidius

陈陈妍研China Jiliang University MZMingjie ZhangGuizhou University SLS LiHeidelberg University

Key Points

This research aims to investigate the antifungal activity and molecular docking of polyester metabolites from the fungus Talaromyces striatoconidius.
Isolated three undescribed polyester derivatives and identified thirteen known compounds via NMR and MS analyses.
Evaluated in vitro antifungal activity against Fusarium oxysporum f. sp. cubense using IC50 values.
Conducted molecular docking simulations to assess binding affinities of metabolites.
Compounds exhibited promising antifungal activity with IC50 values ranging from 7.89 to 21.07 μg/mL, significantly lower than ketoconazole's IC50 of 46.23 μg/mL.
Molecular docking simulations showed binding energies of −9.01 to −12.25 kcal/mol, indicating stronger affinity than benzamidine (−6.80 kcal/mol).
The findings support the potential of Talaromyces striatoconidius metabolites as antifungal agents.

Abstract

Plant pathogenic fungi seriously threaten global crop production, and endophytic fungi are promising reservoirs of bioactive antifungal metabolites. Three undescribed polyester derivatives, talapolyesters I–K (1–3), along with thirteen known compounds including 15G256ω (4), 15G256ι (5), 15G256α (6), talapolyester E (7), 15G256α-1 (8), 15G256α-2 (9), 15G256α-2-me (10), 15G256ν (11), ES-242-3 (12), dongtinganthracene A (13), penicillide (14), 3-methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin (15), and (R)-6-hydroxymellein (16), were isolated from the endophytic fungus Talaromyces striatoconidius WI-F2. Their chemical structures were elucidated comprehensively using NMR and MS spectroscopic analyses, combined with alkaline hydrolysis. Compounds 4–8 exhibited in vitro promising antifungal activity against Fusarium oxysporum f. sp. cubense, with half-maximal inhibitory concentration (IC50) values of 9.72, 21.07, 7.89, 8.91 and 9.65 μg/mL respectively, all markedly lower than that of ketoconazole (46.23 μg/mL). Molecular docking simulations further validated the observed antifungal activity, with binding energies ranging from −9.01 to −12.25 kcal/mol, indicative of stronger binding affinity compared with benzamidine (−6.80 kcal/mol). This study offers new clues for research on antifungal agents.

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