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Analysis of the thermal fluctuations in inclusion complexes of genistein with β-cyclodextrin derivatives
Chemical Physics ( IF 2.0 ) Pub Date : 2018-09-05 , DOI: 10.1016/j.chemphys.2018.09.003
Valentina Venuti , Carmelo Corsaro , Rosanna Stancanelli , Alessandro Paciaroni , Vincenza Crupi , Silvana Tommasini , Cinzia A. Ventura , Domenico Majolino

Elastic incoherent neutron scattering was employed to investigate the molecular mobility of inclusion complexes, formed by two β-cyclodextrin (β-CD) derivatives, namely (2-hydroxypropyl)-β-cyclodextrin (HP-β-CD) and methyl-β-cyclodextrin (Me-β-CD), with Genistein (Gen), a phytoestrogen having antioxidant and anticarcinogenic activities, compared to the physical mixtures and single components. The results, collected in the 20 - 300 K temperature range, revealed a purely vibrational dynamics up to ∼ 100 K, where a first anharmonic contribution, corresponding to the methyl rotational dynamics, was observed and represented by an Arrhenius trend. At higher temperatures, a second anharmonic process, also found to obey an Arrhenius-like behavior, occurred at Td and was mainly ascribed to the relaxation of the H-bond network formed by host and guest molecules. Enthalpy and entropy changes associated to the activated anharmonic processes were obtained. The picoseconds timescale dynamics was finally connected to the thermal stability, suggesting HP-β-CD as the most effective carrier for Gen.



中文翻译:

金雀异黄素与β-环糊精衍生物的包合物的热涨落分析

利用弹性非相干中子散射研究包合物的分子迁移率,该包合物由两种β-环糊精(β-CD)衍生物,即(2-羟丙基)-β-环糊精(HP-β-CD)和甲基-β-与物理混合物和单一组分相比,环糊精(Me-β-CD)与Genistein(Gen)是一种具有抗氧化和抗癌活性的植物雌激素。在20至300 K的温度范围内收集的结果表明,纯振动动力学高达〜100 K,其中观察到与甲基旋转动力学相对应的第一非谐贡献,并以阿累尼乌斯趋势表示。在更高的温度下,第二次非谐过程也被发现遵循阿伦尼乌斯样的行为。Ťd并且主要归因于由主体和客体分子形成的H键网络的松弛。获得与激活的非谐过程相关的焓和熵变化。皮秒级的时标动力学最终与热稳定性有关,这表明HP-β-CD是Gen最有效的载体。

更新日期:2018-09-05
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