亚油酸及其甲酯与大豆脂氧酶的分子对接

Molecular Docking of Linoleic Acid and Its Methyl Ester with Soybean Lipoxygenase

摘要: 采用Discovery Studio软件，选取大豆脂氧酶LOX-1为模板和代表性底物亚油酸及其甲酯进行分子对接，得到对接之后的结合能等变化的具体数据，观察甲酯基的引入对底物分子与脂氧酶蛋白质受体的相互作用的改变，并与实验结果进行比较，为脂氧酶与底物分子的结合模式研究积累数据。氢过氧化亚油酸的产率在pH9和pH6条件下分别为58.6%和28.5%，而氢过氧化亚油酸甲酯的产率分别为14.2%和16.8%。分子对接结果表明LOX-1与亚油酸结合更稳定，反应活性更高，与实际实验结果相符。

Abstract: Using Discovery Studio software, soybean lipoxygenase-1 was selected as a template, along with the representative substrate linoleic acid and its methyl ester, for molecular docking. Specific data on changes in binding energy and other parameters after docking were obtained. The changes in the interaction between substrate molecules and lipoxygenase protein receptors caused by the intro-duction of methyl groups were observed and compared with experimental results, accumulating data for the study of the binding mode between lipoxygenase and substrate molecules. The yield of hydrogen peroxide linoleic acid was 58% and 27% under pH 9 and pH 6 conditions, respectively, while the yield of methyl hydrogen peroxide linoleic acid was 11% and 15%, respectively. The mo-lecular docking results indicate that LOX-1 binds more stably to linoleic acid and has higher reac-tion activity, which is consistent with the actual experimental results.