Deciphering the interactions between altertoxins and glutenin based on molecular dynamic simulation: inspiration from...

Area of Science:

• Food chemistry
• Toxicology
• Computational chemistry

Background:

• Mycotoxin contamination in food poses a growing concern.
• Hidden mycotoxins can interact with food macromolecules, leading to inaccurate detection and underestimated exposure risks.
• This study investigates the interactions between alternariol (AOH) and alternariol monomethyl ether (AME) with high-molecular glutenin.

Purpose of the Study:

• To elucidate the binding mechanisms of AOH and AME with high-molecular glutenin.
• To understand how these mycotoxin-glutenin interactions influence detection accuracy.
• To assess the toxicological implications of bound altertoxins.

Main Methods:

• Molecular dynamics (MD) simulations were employed to explore the interactions.
• Molecular docking techniques were utilized to analyze binding affinities.
• Analysis of interaction forces, including hydrogen bonds and π-π stacking, was performed.

Main Results:

• AOH and AME spontaneously bound to glutenin in simulated conditions.
• Recovery rates of AOH and AME in rice, corn, and wheat were low.
• Alternariol demonstrated a stronger binding affinity to glutenin than AME, with average interaction energies of -80.68 KJ/mol and -67.11 KJ/mol, respectively.

Conclusions:

• The study successfully revealed the interaction mechanisms between AOH/AME and high-molecular glutenin.
• Findings can aid in developing improved methods for detecting mycotoxin contamination levels.
• Results contribute to a better evaluation of the toxicological properties of bound altertoxins.