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Study of In Silico Binding Interactions and In Vitro Biosorption of Type A Trichothecenes Using Devil Fish Chitosan
Martha Elena Aguilera Morales1, Olga Nelly Rodríguez-Peña2, Luis Barbo Hernández-Portilla1
1Laboratorio Nacional en Salud, Facultad de Estudios Superiores Iztacala, Universidad Nacional Autónoma de México, Av. de los Barrios No. 1, Tlalnepantla 54090, Mexico.
Toxins
|June 25, 2026
Summary
Chitosan effectively binds diacetoxyscirpenol (DAS), a common Fusarium mycotoxin, particularly at low pH. This study explores chitosan
Area of Science:
- Mycotoxicology
- Biochemistry
- Materials Science
Background:
- Trichothecenes, common Fusarium mycotoxins, pose a significant food safety challenge due to their low polarity and complex structures.
- Effective adsorbents for type A trichothecenes are crucial for mycotoxin mitigation strategies.
Purpose of the Study:
- To investigate the binding of chitosan to type A trichothecenes, including diacetoxyscirpenol (DAS), neosolaniol (NEO), T-2 toxin (T2), and HT-2 toxin (HT2) using in silico and in vitro methods.
- To evaluate the biosorption capacity of devil fish chitosan for these mycotoxins under varying pH conditions (pH 3 and 8).
Main Methods:
- In silico molecular dynamics simulations to analyze chitosan-trichothecene interactions at the monomer level.
- In vitro biosorption experiments using devil fish chitosan to determine sorption efficiency and capacity for DAS, NEO, T2, and HT2 at pH 3 and 8.
Main Results:
- Molecular dynamics revealed chitosan monomers bind trichothecenes via hydroxyl, glycosidic, and nitrogen-containing functional groups.
- Diacetoxyscirpenol (DAS) showed significantly higher intermolecular contacts with chitosan compared to NEO, HT2, and T2.
- In vitro, chitosan demonstrated a significant DAS sorption efficiency of 31.60% at pH 3 (capacity: 126.4 ng/mg), with no significant sorption observed at pH 8 or for other tested trichothecenes at either pH.
Conclusions:
- Chitosan exhibits specific binding affinity for diacetoxyscirpenol (DAS), a type A trichothecene.
- The binding mechanism involves interactions with chitosan's functional groups, with pH 3 being optimal for DAS sorption.
- This research provides novel insights into chitosan's potential as a mycotoxin adsorbent, particularly for DAS.
