Efficient analysis of toxicity and mechanism of food contaminants using network toxicology and molecular docking strategy: A Case Study of Aflatoxin B1

Abstract The present study aims to promote network toxicology and molecular docking strategies for the efficient evaluation of the toxicity of food contaminants. With the example of liver injury induced by the food contaminant Aflatoxin B1, this study effectively investigated the putative toxicity of food contaminants and the potentially molecular mechanisms. Initially, we obtained a preliminary overview of the toxicity of Aflatoxin B1 by using the ProTox-II and ADMETlab 2.0 databases. Subsequently, it was possible to identify 156 potential targets associated with Aflatoxin B1 and liver injury by using the ChEMBL, SwissTargetPrediction, GeneCards and DisGeNET databases. These were further refined by the STRING 5.0 database and Cytoscape 3.9.0 software for 23 core targets, including AKT1, SRC and EGFR. Then, GO and KEGG pathway analyses performed by Metascape database indicated that the core targets of Aflatoxin B1-induced hepatotoxicity were mainly enriched in cancer-related signalling pathways. Speedy molecular docking using Quick Vina confirmed the strong binding energy between Aflatoxin B1 and the core targets. In summary, Aflatoxin B1 may induce liver injury by regulating cell proliferation, cell survival, cell growth, cellular immune responses, and cellular signalling cascade responses in hepatocytes. We have provided a theoretical basis for understanding the molecular mechanism of Aflatoxin B1 hepatotoxicity and for the prevention and treatment of Aflatoxin B1-induced cancers in food contaminants. Furthermore, our network toxicology and molecular docking methods also provide an effective method for the rapid evaluation of the toxicity of food contaminants, which effectively solves the cost and ethical problems associated with the use of experimental animals. Graphical Abstract