PLoS ONE (2016) 11 (6 - e0157316)

Giovanna Pani, Alessandro Dessi, Roberto Dallocchio, Barbara Scherm, Emanuela Azara, Giovanna Delogu and Quirico Migheli (2016)
Natural phenolic inhibitors of trichothecene biosynthesis by the wheat fungal pathogen Fusarium culmorum: A computational insight into the structure-activity relationship
PLoS ONE 11 (6 - e0157316)
Abstract: A model of the trichodiene synthase (TRI5) of the wheat fungal pathogen and type-B trichothecene producer Fusarium culmorum was developed based on homology modelling with the crystallized protein of F. sporotrichioides. Eight phenolic molecules, namely ferulic acid 1, apocynin 2, propyl gallate 3, eugenol 4, Me-dehydrozingerone 5, eugenol dimer 6, magnolol 7, and ellagic acid 8, were selected for their ability to inhibit trichothecene production and/or fungal vegetative growth in F. culmorum. The chemical structures of phenols were constructed and partially optimised based on Molecular Mechanics (MM) studies and energy minimisation by Density Functional Theory (DFT). Docking analysis of the phenolic molecules was run on the 3D model of F. culmorum TRI5. Experimental biological activity, molecular descriptors and interacting-structures obtained from computational analysis were compared. Besides the catalytic domain, three privileged sites in the interaction with the inhibitory molecules were identified on the protein surface. The TRI5-ligand interactions highlighted in this study represent a powerful tool to the identification of new Fusarium-targeted molecules with potential as trichothecene inhibitors.
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Database assignments for author(s): Quirico Migheli

Research topic(s) for pests/diseases/weeds:
molecular biology - genes
control - general

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Pest and/or beneficial records:

Beneficial	Pest/Disease/Weed	Crop/Product	Country	Quarant.
	Fusarium culmorum	Wheat (Triticum)