郭明, 詹敏忠, 蒋彦可. 药物-蛋白质相互作用谱分析环糊精-白藜芦醇超分子包合性能及理论模型建立J. 药学学报, 2014,49(5): 726-733.
引用本文: 郭明, 詹敏忠, 蒋彦可. 药物-蛋白质相互作用谱分析环糊精-白藜芦醇超分子包合性能及理论模型建立J. 药学学报, 2014,49(5): 726-733.
GUO Ming, ZHAN Min-zhong, JIANG Yan-ke. Investigation of properties of the resveratrol-β-cyclodextrin inclusion complex by drug-protein interaction spectra and molecular modelingJ. Acta Pharmaceutica Sinica, 2014,49(5): 726-733.
Citation: GUO Ming, ZHAN Min-zhong, JIANG Yan-ke. Investigation of properties of the resveratrol-β-cyclodextrin inclusion complex by drug-protein interaction spectra and molecular modelingJ. Acta Pharmaceutica Sinica, 2014,49(5): 726-733.

药物-蛋白质相互作用谱分析环糊精-白藜芦醇超分子包合性能及理论模型建立

Investigation of properties of the resveratrol-β-cyclodextrin inclusion complex by drug-protein interaction spectra and molecular modeling

  • 摘要: 采用药物-蛋白质相互作用谱研究β-环糊精(β-cyclodextrin,β-CD)与白藜芦醇(resveratrol,Res)药物超分子包合作用并比较分析其与经典方法的异同。利用Gaussian量化方法计算β-环糊精与Res的稳定包合构型,计算各构型的总能量。运用分子模建方法探索白藜芦醇/包合物与牛乳铁蛋白(bovine lactoferrin,BLF)相互作用过程中超分子包合物的稳定构型并比较分析其差异性。结果表明,相互作用谱法既能更灵敏地表征包合物的包合性能,又能有效展现BLF输送包合物的机制,分子模拟结果与量化计算结果基本一致,均获得了包合物的最稳定构型。相关结果可为研究白藜芦醇-β-环糊精包合物的药理作用提供实验依据,为包合物超分子体系的研究方法提供参考。

     

    Abstract: The supramolecular inclusion properties of beta-cyclodextrin (β-CD) and resveratrol (Res) were investigated using drug-protein interaction spectroscopy method. The differences between the results of interaction spectroscopy method and the results of classical method were compared. The total energy of the stable inclusion of cyclodextrin-resveratrol was calculated by Gaussian theory calculation. The stable inclusions in the process of interaction between resveratrol/inclusion complex and bovine lactgoferrin (BLF) were studied by molecular modeling. The results showed that the interaction spectroscopy method could explain the property of the inclusion in a more sensitive manner, it also interpreted the conveying mechanism of BLF binding with inclusion complex. The molecular modeling result showed consistent results with Gaussian theory calculation; both of the two methods obtained the stable configuration of β-CD-Res inclusion. The relevant result provided an experimental consequence for the pharmacology research of beta-cyclodextrin-resveratrol inclusion complex as well as offering a new reference to the future research of supramolecular inclusion compound.

     

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