Computer-Aid Molecular Docking Technology in Cereal Mycotoxin Analysis  

作　　者：Jinying Chen Jin Ye Yan Zhang Chen Shuai Qiang Yuan 

机构地区：[1]Sino Grain Chengdu Storage Research Institute Co.Ltd.,Chengdu 610000,China [2]Academy of National Food and Strategic Reserves Administration,No.11 Baiwanzhuang Str,Xicheng District,Beijing 100037,China [3]Standards and Quality Center of National Food and Strategic Reserves Administration,Beijing 100037,China

出　　处：《Journal of Food Science and Engineering》2019年第6期244-253,共10页食品科学与工程（英文版）（美国）

摘　　要：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.

关 键 词：Computer-aid molecular DOCKING AFLATOXIN ZEARALENONE toxicity 

分 类 号：TS[轻工技术与工程]