Molecular Docking and Dynamics Reveal the Potential of Limonene and β-Linalool as Natural Fungicides against Mango Anthracnose Pathogen

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 nontarget 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 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. Molecular dynamics simulations were also conducted to examine the behavior of the protein–ligand complexes over time, revealing several key insights. The radius of gyration (Rg) analysis showed a slight increase in Rg values for both limonene and β-linalool, suggesting moderate destabilization of the protein structure and indicating their potential as inhibitors. Additionally, the root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analyses confirmed that while the compounds led to slight fluctuations in the protein structure, the overall stability, and integrity of the protein were maintained. The binding free energy calculations supported the hypothesis of these compounds acting as effective inhibitors of cutinase, potentially offering an eco-friendly solution for controlling mango anthracnose. © 2025 Wiley-VCH GmbH.