Computational analysis revealed Triamcinolone acetonide produced by Bacillus velezensis YEBBR6 as having antagonistic activity against Fusarium oxysporum f. sp. cubense

Abstract

Fusarium oxysporum f. sp. cubense is one of the most serious and threatening pathogens of banana causing Panama wilt worldwide. Bacterial endophytes were reported to have antifungal action through various mechanisms, which include the production of secondary metabolites during their interaction with pathogen. One such endophyte, Bacillus velezensis YEBBR6 antagonistic to Fusarium oxysporum f. sp. cubense produced antimicrobial biomolecules against the pathogen during confrontation assay. Those molecules were screened for their antifungal property by an in-silico approach. Modelling of the fungal targets and docking them with those biomolecules was done to refine the potential antifungal compounds among the various biomolecules they generated during their di-trophic interaction with the pathogen. Protein targets were selected based on literature mining and those targets were modelled and validated for docking with the biomolecules through the AutoDock Vina module of the PyRx 0.8 server. Among the compounds screened, Triamcinolone acetonide was possessing the maximum binding affinity with chosen pathogen targets. It had the maximum binding affinity of 11.2 kcal/mol with XRN2 (5´ → 3´ Exoribonuclease 2) an enzyme involved in degrading m-RNA -. Kinetics of the protein-ligand complex formation for the further validation of docking results was done through Molecular Dynamic Simulation studies. Besides, the antifungal nature of the biomolecule was also confirmed against Foc by screening in wet lab through poisoned plate technique.