(-)-表没食子儿茶素没食子酸酯与结合脂肪酸的人血清白蛋白相互作用——柔性对接研究(英文)

Interaction of(-)-Epigallocatechin-3-Gallate with the fatty acid-bound human serum albumin——flexible docking studies

为了解脂肪酸(FA)对(-)-表没食子儿茶素没食子酸酯(EGCG)与人血清白蛋白(HSA)的相互作用的影响,本文采用柔性对接技术对配体(EGCG 及其结构片段(-)-表没食子儿茶素(EGC)和没食子酸(GA) )与受体 (结合 FA 的 HSA (FB-HSA)和未结合 FA 的 HSA (FF-HSA) )的相互作用进行预测。结果显示脂肪酸存在时,在位点 1 HSA 与 EGCG 的结合能力明显减弱;而在位点 2 HSA 与 EGCG 的结合能力明显增强,且 EGCG 的对接姿势被原位旋转 180°。研究还发现 EGC 不仅是决定 EGCG 结合模式的核心结构,而且对结合能有重大贡献;GA 仅对结合能具有重要贡献。

The flexible docking techniques were used for predicting the interactions between ligands （ （-）-epigallocatechin-3-gallate （EGCG） and its structural fragments （-）-epigallocatechin（EGC） and gallic acid（GA） ） and receptors （FA-bound HSA （FB-HSA） and FA-free HSA （FF-HSA）） to understand the effect of FA on the interaction of EGCG with HSA. Results showed the presence of FA： （1） visibly weakened the binding affinity between EGCG and HSA at the site I; （2） dramatically increased their binding affinity at the site II and in situ rotated the docking pose. It was also found that EGC was not only the core to determine the binding mode of EGCG, but also important for the overall binding energy. GA only effected the overall binding energy.