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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。
In order to understand the effect of fatty acid (FA) on the interaction of (-) - epigallocatechin gallate (EGCG) with human serum albumin (HSA) (-) - epigallocatechin (EGC) and gallic acid (GA)) to receptors (HSA bound to FA (FB-HSA) and HSA not bound to FA (FF-HSA)). The results showed that in the presence of fatty acids, the binding ability of HSA to EGCG was significantly weakened at locus 1, while the binding ability of HSA to EGCG was significantly enhanced at locus 2, and the docking position of EGCG was rotated 180 ° in situ. The study also found that EGC not only determines the core structure of EGCG binding mode, but also has a significant contribution to the binding energy; GA can only make an important contribution to the binding energy.