The growing demand for sustainable mango production has driven the search for eco-friendly alternatives to synthetic chemicals, leading to the exploration of plant-based biofungicides. This study aims to identify and evaluate these biofungicides, focusing on their in silico toxicity and docking properties against the cutinase protein of Colletotrichum gloeosporioides, the pathogen responsible for mango anthracnose. Using computational methods, the potential toxicity of 14 phytochemical compounds was assessed to ensure their safety for non-target organisms and the environment. Molecular docking simulations were conducted to examine the interaction between the compounds and the cutinase enzyme, a critical factor in the pathogenicity of C. gloeosporioides. The toxicity evaluations revealed limonene and β-linalool as safe candidates, while compounds like n-hexadecanoic acid and dodecanoic acid exhibited significant toxicity risks, necessitating further modifications. The results highlight the potential of certain phytochemicals, particularly limonene and β-linalool, as biofungicides, while also identifying areas for improvement in terms of toxicity and environmental impact. Future research should focus on optimizing these compounds to enhance their efficacy and safety for sustainable mango production.