Deciphering the role of Trichoderma sp. bioactives in combating the wilt causing cell wall degrading enzyme polygalacturonase produced by Fusarium oxysporum: An in-silico approach

The cell wall degrading enzymes polygalacturonase (PG) secreted by Fusarium oxysporum f. sp. radicis-lycopersici (FOL) is testified to trigger Fusarium crown and root rot disease in tomato crops; instigated due to the degradation of the pectin. Trichoderma sp. is documented as a potential biocontrol agent playing a pivotal role in plant health and disease management. An in-silico approach employing homology modelling, molecular docking, molecular dynamics (MD) simulation and MMPBSA was employed to assess the prospective role of bioactives produced by Trichoderma sp. in combating the PG2 enzyme. The studies revealed that amongst the wide range of bioactives screened, Trichodermamide B produced by T. harzianum and Viridin, Virone, and Trichosetin produced by T. virens emerged as the potential inhibitors of the PG2. Docking results revealed that the complexes possessed most stable energy for Trichodermamide B (-8.1 kcal/mol) followed by Viridin (-7.7 kcal/mol), Virone (-7.1 kcal/mol), and Trichosetin (-7 kcal/mol), respectively. Interaction studies of FOL with T. virens and T. harzianum reported an inhibition of 83.33% and 75.87%, respectively. The structural rigidity and stability of the docked complex was confirmed through MD simulations evaluated across multiple descriptors from the simulation trajectories. Further, MMPBSA analysis validated the results that binding of the enzyme to the screened ligands was spontaneous. The study unravels new insights on the versatile potential of Trichoderma sp. Bioactives as a prospective agent for the inhibition of cell-wall degrading enzymes secreted by phytopathogens. The proposed study can be implemented for design of bioformulations that serve the role of biopesticide, promising a sustainable alternate to chemical-based products.