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β-环糊精对丹皮酚和其异构体具有明显的分子识别能力,其复合物的构象也可以极大提高其溶解能力。为了调查3个异构体和β-环糊精之间的结合模式以及相互作用,进行了分子对接和分子动力学模拟计算。采用拉马克遗传算法进行复合物可能的构象搜索,采用分子动力学评估了对接结果。对接结果分析表明3个异构体的羟基和甲氧基等的相对位置对其结合模式起到关键作用。丹皮酚(Pae)和香草乙酮(Ace)只有1个稳定的结合方式,计算结果和1H-NMR预测的一致。而2-羟基-5-甲氧基苯乙酮(Hma)和β-环糊精的可能的作用方式都不稳定。主客体之间主要的作用力为分子间氢键和疏水相互作用。分子对接法和分子动力学结合是预测β-环糊精和其配体复合物结构的1种简单方便的方法。
β-Cyclodextrin has obvious molecular recognition ability to paeonol and its isomers, and the conformation of its complex can also greatly improve its dissolving ability. To investigate the binding patterns and interactions between the three isomers and β-cyclodextrin, molecular docking and molecular dynamics simulations were performed. The possible conformational search of the complex was carried out using the Ramak genetic algorithm, and docking results were evaluated using molecular dynamics. Docking result analysis shows that the relative positions of hydroxyl and methoxy groups of the three isomers play a key role in the binding mode. There is only one stable combination of Pae and Ace, and the calculated results are in agreement with those predicted by 1H-NMR. The possible modes of action of 2-hydroxy-5-methoxyacetophenone (Hma) and β-cyclodextrin are not stable. The main force between host and guest is intermolecular hydrogen bonding and hydrophobic interaction. Molecular docking and molecular dynamics are a simple and convenient method to predict the structure of β-cyclodextrin and its ligand complex.