中文摘要：黄曲霉毒素是一种污染各种食品的霉菌毒素，有多种类型（B1、B2、G1、G2及M1），以黄曲霉毒素B1为最重要且毒性最强。本研究通过算法筛选，发现几种蛋白质可与不同类型的黄曲霉毒素特异性结合。通过综合比较，最终选择了三种蛋白质，即三羟基萘还原酶、GSK-3b及Pim-1作为有效的黄曲霉毒素B1结合蛋白。GSK-3b和 Pim-1是癌症或神经系统疾病的药物靶点；而GSK-3b是最强的黄曲霉毒素B1结合剂。
外文摘要：Aflatoxin is one of the mycotoxins that contaminate various food products. Among various aflatoxin types (B1, B2, G1, G2 and M1), aflatoxin B1 is the most important and the most toxic one. In this study, through computational screening, we found that several proteins may bind specifically with different type of aflatoxins. Combination of theoretical methods including target fishing, molecular docking, molecular dynamics (MD) simulation, MM/PBSA calculation were utilized to search for new aflatoxin B1 binding proteins. A recently developed method for calculating entropic contribution to binding free energy called interaction entropy (IE) was employed to compute the binding free energy between the protein and aflatoxin B1. Through comprehensive comparison, three proteins, namely, trihydroxynaphthalene reductase, GSK-3b, and Pim-1 were eventually selected as potent aflatoxin B1 binding proteins. GSK-3b and Pim-1 are drug targets of cancers or neurological diseases. GSK-3b is the strongest binder for aflatoxin B1.
作者：Wang, Y；Liu, JF；Zhang, LJ；He, X；Zhang, JZH；AF Wang, Ying；Liu, Jinfeng；Zhang, Lujia；He, Xiao；Zhang, John Z. H.
作者单位：East China Normal Univ
期刊名称：CHEMICAL PHYSICS LETTERS
期刊影响因子：1.86
出版年份：2017
出版刊次：-
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