分子对接法预测丹皮酚及其2个异构体与β-环糊精复合物结构（英文）

Prediction of complexes structure of β-cyclodextrin with paeonol and two of its isomers using molecular docking

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. At the same time, the formation of their complexes can greatly enhance their solubility. In order to investigate their binding modes and the interactions between β-cyclodextrin and paeonol and its isomers, molecular docking and molecular dynamics simulation were performed. Lamarckian Genetic Algorithm was used to search the possible conformations of the complexes, and the molecular dynamics was used to assess the docking results. Comparative analysis between the docking experiments indicates that the relative positions of hydroxyl and methoxyl of the isomers make a substantial contribution to their binding mode. The results show that paeonol and acetovaniUone have only one stable binding model, which is accordance with the 1H-NMR results. Differently, the possible interaction models of β-cyclodextrin and 2-dydroxyl-5-methoxyacetophone from molecular docking were both unstable. The main factors of host-guest interaction are the intermolecular hydrogen bonding and hydrophobic interaction. The combination of docking and molecular dynamics is a convenient way to predict the complex structure of β-cyclodextrin with its ligands.