Computer-Aid Molecular Docking Technology in Cereal Mycotoxin Analysis

Computer-aid molecular docking is a simulative process that receptors and ligands recognize each other through energy matching and geometric matching. It is widely used in bioactive compounds simulative screening and preliminary exploring the bioactivity and toxicity of molecular, which plays an important guiding role in toxicity and bioactivity study of molecular entities. In our study, we used the computer-aid molecular docking software-discovery studio 3.1 client to test the mechanism of aflatoxins such as aflatoxin B1, B2, M1, M2, G1, G2 and the results of our experiment help to illustrate the pathway of aflatoxin’s toxication. We also used this technology to test the preliminary toxicity of zearalenone (ZEN) and its two degradation products: α-zearalenol (α-ZOL) and β-zearalenol (β-ZOL), which indicates that these three products possessed significant estrogenic activity. The order of the estrogenic activity is: α-zearalenol > zearalenone > β-zearalenol.