TY - JOUR
T1 - Triamcinolone Acetonide Produced by Bacillus velezensis YEBBR6 Exerts Antagonistic Activity Against Fusarium oxysporum f. sp. Cubense
T2 - A Computational Analysis
AU - Nayana, R. U.Krishna
AU - Nakkeeran, S.
AU - Saranya, N.
AU - Saravanan, R.
AU - Mahendra, K.
AU - Ashraf, Suhail
AU - Perveen, Kahkashan
AU - Alshaikh, Najla A.
AU - Sayyed, R. Z.
AU - Show, Pau Loke
N1 - Publisher Copyright:
© 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2023
Y1 - 2023
N2 - Fusarium oxysporum f. sp. cubense is one of the most severe and threatening pathogens of bananas, causing “Panama wilt” worldwide. Confrontation assay of Foc antagonistic bacterial endophyte, Bacillus velezensis YEBBR6, with the Foc and GC–MS profiling of excised agar from the zone of inhibition, led to the unveiling of secondary metabolites produced by the endophyte. To refine the probable antifungal compounds among the numerous biomolecules formed during their di-trophic interaction with the pathogen, fungal protein targets were modeled, and docking studies (AutoDock Vina module of the PyRx 0.8 server) were done with all the compounds. Triamcinolone acetonide exhibited the most excellent affinity for the protein targets among the compounds studied. It had a maximum binding affinity of 11.2 kcal/mol for XRN2 (5ʹ → 3ʹ). Further, the protein–ligand complex formation kinetics was done through Molecular Dynamic Simulation studies. Graphs for the RMSD, RMSF, Rg, potential energy, and SASA were generated, and the values during the simulation period suggested the stability of the biomolecule as a complex with the protein. This indicated Triamcinolone acetonide’s potential ability to act as a functional disrupter of the target protein and likely an antifungal molecule. Further, the biomolecule was tested for its activity against Foc by screening in the wet lab through the poisoned plate technique, and it was found to be fully inhibitory to the growth of the pathogen at 1000 ppm.
AB - Fusarium oxysporum f. sp. cubense is one of the most severe and threatening pathogens of bananas, causing “Panama wilt” worldwide. Confrontation assay of Foc antagonistic bacterial endophyte, Bacillus velezensis YEBBR6, with the Foc and GC–MS profiling of excised agar from the zone of inhibition, led to the unveiling of secondary metabolites produced by the endophyte. To refine the probable antifungal compounds among the numerous biomolecules formed during their di-trophic interaction with the pathogen, fungal protein targets were modeled, and docking studies (AutoDock Vina module of the PyRx 0.8 server) were done with all the compounds. Triamcinolone acetonide exhibited the most excellent affinity for the protein targets among the compounds studied. It had a maximum binding affinity of 11.2 kcal/mol for XRN2 (5ʹ → 3ʹ). Further, the protein–ligand complex formation kinetics was done through Molecular Dynamic Simulation studies. Graphs for the RMSD, RMSF, Rg, potential energy, and SASA were generated, and the values during the simulation period suggested the stability of the biomolecule as a complex with the protein. This indicated Triamcinolone acetonide’s potential ability to act as a functional disrupter of the target protein and likely an antifungal molecule. Further, the biomolecule was tested for its activity against Foc by screening in the wet lab through the poisoned plate technique, and it was found to be fully inhibitory to the growth of the pathogen at 1000 ppm.
KW - Antifungal
KW - Endophytes
KW - Molecular dynamic simulation
KW - Triamcinolone acetonide
UR - http://www.scopus.com/inward/record.url?scp=85167626472&partnerID=8YFLogxK
U2 - 10.1007/s12033-023-00797-w
DO - 10.1007/s12033-023-00797-w
M3 - Article
C2 - 37556108
AN - SCOPUS:85167626472
SN - 1073-6085
JO - Molecular Biotechnology
JF - Molecular Biotechnology
ER -