Original scientific paper

https://doi.org/10.18047/poljo.21.1.sup.48

PRELIMINARY STRUCTURAL OPTIMIZATION OF SOME FUMONISIN METABOLITES BY DENSITY FUNCTIONAL THEORY CALCULATION

István Bors ; MTA-KE Mycotoxins in the Food Chain Research Group, 7400 Kaposvár, Guba S. u. 40. Hungary
Judit Szabó-Fodor ; MTA-KE Mycotoxins in the Food Chain Research Group, 7400 Kaposvár, Guba S. u. 40. Hungary
Melinda Kovács ; Kaposvár University, Faculty of Agricultural and Environmental Sciences, Guba S. u. 40., Kaposvár, H-7400, Hungary

Abstract

Maize (Zea mays L.) is often contaminated with Fusarium verticillioides. This harmful fungus produces fumonisins as secondary metabolites. These fumonisins can appear both free and hidden form in planta. The hidden form is usually bound covalently to cereal starch. From the hidden fumonisins, during enzymatic degradation, glycosides are formed, and the fumonisin is further decomposed during a de-esterification step. In this short communication some preliminary DFT calculated structural results which could be useful in the future to help to understand the van der Waals force controlled molecular interactions between these kinds of mycotoxin molecules and enzymes are demonstrated.

Keywords

Fumonisin; fumonisin metabolites; DFT; electron density surfaces; structural optimization

Hrčak ID:

150921

URI

https://hrcak.srce.hr/150921

Publication date:

2.9.2015.

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