(67g) Molecular Simulations Investigating the Adsorption of Mycotoxins to Chlorophyll-Amended Clays

Montmorillonite clays are highly promising sorbents for the removal of toxic compounds. Mycotoxins pose a significant threat to human health, food safety, and livestock industries, necessitating effective remediation strategies. In this study we used molecular dynamics simulations to model interactions of mycotoxins in clay/water interfacial systems. Particularly, we investigated the binding properties of Ochratoxin A and Aflatoxin B1 in complex with calcium montmorillonite clay in the presence of or absence of chlorophyll amendment molecules [1,2]. According to our modeled simulation systems, Aflatoxin B1 showed high tendency to bind the parent (unamended) clay, while Ochratoxin A showed lower tendency to bind to parent clay. The presence of chlorophyll amendments enhances primarily Ochratoxin A binding, and Aflatoxin B1 to a lesser extent. We provide in-depth insights into the binding process of the two toxic compounds to the interfacial systems. Our analysis delineated the role of different groups of the interfacial system in their interactions with the two toxins. Additionally, we provide insights into the systems’ sorption and protection properties to the two toxins from in vitro and in vivo studies. Overall, the findings of our studies suggest that the chlorophyll-amended clay could potentially be included in food as Ochratoxin A and Aflatoxin B1 binders for protection against these contaminants during outbreaks and emergencies.

1. Oladele JO, Wang M, Xenophontos X, Lilly K, Tamamis P, Phillips TD. Chlorophyll-Amended Organoclays for the Detoxification of Ochratoxin A. Toxins (Basel). 2024;16(11):479.
2. Oladele JO, Xenophontos X, Elizondo GM 3rd, Daasari Y, Wang M, Tamamis P, Johnson NM, Phillips TD. Green-Engineered Montmorillonite Clays for the Adsorption, Detoxification, and Mitigation of Aflatoxin B1 Toxicity. Toxins (Basel). 2025;17(3):131.