摘要
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,并对实体分子活性毒性实验起到了重要的指导作用。本实验是通过利用计算机分子对接软件discovery studio 3.1client,以强雌激素活性的17β雌二醇作为阳性对照,对粮食中的主要毒性物质-玉米赤霉烯酮及其两种降解产物α-玉米赤霉醇、β-玉米赤霉醇的雌激素活性进行初步分析。实验结果表明,玉米赤霉烯酮、α-玉米赤霉醇、β-玉米赤霉醇对于雌激素的两种特异性受体α雌激素受体以及β雌激素受体的结合能量分别为-38.9894kcal/mol、-41.937kcal/mol、-27.6144kcal/mol,软件对接评分分别为:玉米赤霉烯酮113.570和106.956;α-玉米赤霉醇94.0647和72.6476;β-玉米赤霉醇115.28和107.458;计算机对接实验表明,这三种物质均有很强的雌激素活性,并且活性大小为:α-玉米赤霉醇>玉米赤霉烯酮>β-玉米赤霉醇。
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 important guiding role in toxicity and bioactivity study of molecular entities.In our study,we used the computer-aid molecular docking software-discovery studio 3.1clien to test the preliminary toxicity of zearalenone and its two degradation products：α-zearalenol andβ-zearalenol,the 17βestradiol as positive control.The result shows that the binding energy of zearalenone,α-zearalenol andβ-zearalenol withα-estrogen receptor andβ-estrogen receptor are-38.9894kcal/mol,-41.937kcal/mol,-27.6144kcal/mol,respectively.The binding score are：zearalenone：113.570 and 106.956;α-zearalenol：94.0647and72.6476;β- zearalenol：115.28 and 107.458.The study indicates that these three products possesses significant estrogenic activity and the estrogenic activity ofα-zearalenol is stronger than zearalenone as well asβ- zearalenol.
出处
《粮食储藏》
2016年第2期35-39,共5页
Grain Storage
