黄曲霉毒素是一类化学结构类似的小分子化合物，均为二氢呋喃香豆素的衍生物，主要存在于土壤、动植物和各种坚果中，是霉菌毒素中毒性最大，对人类健康危害极为突出的一类霉菌毒素，而黄曲霉毒素的毒理机制始终不是很明确。计算机分子对接是模拟受体和底物之间通过能量匹配和几何匹配而相互识别的过程，其被广泛运用于虚拟筛选活性物质以及初步判断分子活性和毒性等领域，并对我们进行实体分子活性毒性试验起到了重要的指导作用。利用计算机分子对接软件Discovery Studio 3.1 client ，将6种常见黄曲霉毒素分子B1、B2、M 1、M 2、G1、G2与其具有强亲和性的蛋白进行虚拟对接实验，而这些蛋白在细胞凋亡、激素代谢、免疫抑制以及消化系统功能方面有重要的作用。通过本实验能够初步模拟黄曲霉毒素分子毒性作用位点，对于其毒理机制研究有重要的辅助作用。%Aflatoxins are small molecules w hich contain similary chemical structures w hich are dihydrofurano-coumarins derivatives . T hey are usually existing in soil , plants and animals , different types of nuts , w hich is the most poisonous and harmful toxin in mycotoxin . However , the mechanism of aflatoxin's toxication is unclear . 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 simula-tive screening and preliminary exploring the bioactivity and toxicity of molecular , w hich plays 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 clien to test the mechanism of aflatoxin such as B1 、B2 ,、M1 、M2 、G1 、G2 . We bind these molecules to various proteins with significant affinity , which play im-portant roles in cell apoptosis , hormone metabolization , Immune suppression . The results of our experi-ment help to illustrate the pathway of aflatoxin's toxication .
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