<![CDATA[Fungal diseases in agriculture pose significant challenges to food security, necessitating sustainable biocontrol solutions. Trichoderma harzianum, a biocontrol agent, exhibits potent antifungal properties through its secondary metabolites. This study investigates the inhibitory mechanism of T. harzianum metabolites on the cellulase protein of Colletotrichum capsici, the causative agent of chili anthracnose, using molecular docking and dynamics simulations. The cellulase protein, crucial for plant cell wall degradation, was modeled through homology techniques, and its interactions with T, harzianum metabolites—cyanuric chloride, palmitinic acid, and massoia lactone—were analyzed. Massoia lactone demonstrated the highest inhibitory potential, with stable binding interactions confirmed through molecular dynamics. These findings provide insights into developing environmentally sustainable antifungal strategies. Further research is recommended to optimize the application of T. harzianum metabolites as biopesticides.]]>
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