In silico analysis of entomopathogenic fungal (Metarhizium spp. and Beauveria bassiana) metabolites for Coptotermes spp. (Blattodea: Rhinotermitidae) control

Termites play a crucial role in decomposition and nitrogen cycling within tropical forests. Nonetheless, termite infestations significantly damage natural and man-made structures. This study emphasizes the development of biological techniques to reduce termite prevalence. Many dependable and effective biological methods have focused on employing fungi, bacteria, and viruses. This study evaluated the efficacy of two entomopathogenic fungi, Metarhizium spp. and Beauveria bassiana, against Coptotermes spp., aiming to identify metabolites with the strongest anti-termite activity. Molecular docking and dynamic simulations were employed to understand the binding mechanism of fungal metabolites with termite proteins. Secondary metabolites, including Bassianin and Tenellin, exhibited the highest affinity for the termite protein Cytochrome P450, with binding scores between −8.3 and −5.8 kcal/mol. The high deformity index, validated through molecular dynamics modeling, confirmed the structural stability and strong binding interaction between the ligands and the target protein. Ecological and environmental toxicity predictions using ProTox-3.0 and the ChemFREE web server classified these secondary metabolites as least toxic to humans (Class IV and V). Furthermore, ecological risk assessment indicated that they are non-toxic to non-target organisms, such as bees and mammals. This study demonstrates the potential of in silico screening for identifying bioactive metabolites from entomopathogenic fungi. These findings provide a molecular basis for developing eco-friendly biopesticides for sustainable termite management.