Mycotoxin Detection Plays “Cops and Robbers”: Cyclodextrin Chemosensors as Specialized Police?

As in a cops and robbers play we discover new mycotoxins and metabolites everyday and we are forced to develop new molecules quickly as chemo- or biosensors or to modify existing molecules able to recognize these new hazardous compounds. This will result in an enormous cost saving to agro-food industry through the prevention and reduction of product recalls and reduced treatment costs. Here we present a brief review of the rapid methods used to detect mycotoxins, considering usefulness and limits. Then we propose a new fast, efficient and cheap methodology, based on a combination of computer chemistry aided design and fluorescence, that can help to drive synthesis in a more efficient way

Teaching Physical Chemistry Experiments with a computer simulation by LabVIEW

This article reports the results obtained using a computer program developed with the software LabVIEW. The program is a computer simulation of the physical chemistry experiment regarding the vapor pressure measurements of a pure liquid as a function of temperature. We also describe a system of data collecting to emphasize the similarities between the virtual and real experiment, which allows the user to read the data in the laboratory with an instrument similar to the one simulated in the virtual experience

Explaining cyclodextrin-mycotoxin interactions using a "naturtal force field"

Docking techniques and the HINT (Hydropathic Interaction) program were used to explain interactions of aflatoxin B1 and ochratoxin A with b- and c-cyclodextrins. The work was aimed at designing a chemosensor to identify very low concentrations of these mycotoxins by exploiting the affinity of the cyclodextrin cavity for many small organic molecules. Actually, the inclusion of the fluorescent portion of these toxins into the cavity may lower the quenching effect of the solvent, thus enhancing the luminescence. HINT is a ‘natural’ force field, based on experimentally determined Log Poctanol/water values, that is able to consider both enthalpic and entropic contributions to the binding free energy with an unified approach. HINT is normally applied to predict the DG of binding for protein–ligand, protein–protein, and protein–DNA interactions. The leading forces in biomolecular processes are the same as those involved in organic host–guest inclusion phenomena, therefore we applied this methodology for the first time to cyclodextrin complexes. The results allowed us to explain spectroscopic data in absence of available crystallographic or NMR structural data