Reduction of aflatoxin B1 to aflatoxicol: A comprehensive DFT study provides clues to its toxicity

Abstract

Calculations revealed that only one of the three possible tautomers of AFL is stable, both in the gas phase and water. The electronic properties of aflatoxicol are calculated as similar to aflatoxin B1 and this may be an explanation of similar carcinogenicity and toxicity of these compounds, which has been proved by experimental results.

Detoxification of Mycotoxins through Biotransformation

“…Indeed, not all converted products are nontoxic. Some converted products are still toxic or even more toxic [170,171]. Some mycotoxins are converted into the masked forms such as ZEN 14-O-glucoside (107) and ZEN 16-O-glucoside (108), which can be accumulated in organisms and cannot be eliminated [81,172,173].…”

Experimental and theoretical study of the influence of water on hydrolyzed product formation during the feruloylation of vegetable oil

“…The results reported were obtained using the PM3 semi‐empirical method, which was previously reported to be successful when calculating reaction reliable reaction coordinates for hydrolysis and esterification reactions . Initial structures were built using HyperChem, version v8.0.10 (http://www.hyper.com) and optimized using the PM3 semi‐empirical method and the Polak–Ribiere conjugate gradient.…”

Control of Aflatoxicosis in Poultry Using Probiotics and Polymers

“…On the other hand, microbiological biodegradation is performed by either extracellular or intracellular enzymes, so the degradation is generally permanent and irreversible which can alter, reduce, or completely eradicate AFB1 toxicity [30]. Nevertheless, modification of AFB1 structure can result in other molecules, such as aflatoxicol (AFL), also with potential toxic effects [64]. Thus, further knowledge is needed on the identification, quantity, and toxicity of degradation metabolites prior to the potential applications of biological treatments [59].…”