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首页> 外文期刊>Romanian Journal of Biophysics >MOLECULAR MODELING AND EXPERIMENTAL INVESTIGATIONS OF THE INTERACTION BETWEEN FLUOXETINE AND BETA-CYCLODEXTRIN IN AQUEOUS SOLUTION
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MOLECULAR MODELING AND EXPERIMENTAL INVESTIGATIONS OF THE INTERACTION BETWEEN FLUOXETINE AND BETA-CYCLODEXTRIN IN AQUEOUS SOLUTION

机译：氟西汀与β-环糊精相互作用的分子模型和实验研究

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Cyclodextrin and their derivatives have the property of forming inclusion complexes with guest molecules having suitable characteristics of polarity and dimension. The paper presents two approaches to explore the possible interaction between fluoxetine and beta-cyclodextrin in aqueous solution: the molecular analysis in vacuo and the experimental characterization of the inclusion complex based on its stability and luminescence characteristics. The molecular modeling predicted the interaction, while fluorescence experiments confirmed it. The spectral characteristics, investigated by fluorescence spectrometry, revealed that the molecular aggregate presents an enhancement of the fluorescence emission at 292 nm, compared with the free ligand or cyclodextrin. The fluorescence intensity of the molecular aggregate depends on the beta-cyclodextrin concentration, but is not affected by the presence of the buffer or its pH value. The molar ratio of the molecular aggregate 1:1 was established using the continuous variation method, while the association constant calculated using Benesi-Hildebrand’s method corresponds to 17.67 mol–1. Both approaches proved to be useful tools for this type of physical interaction.
机译：环糊精及其衍生物具有与具有适当极性和尺寸特征的客体分子形成包合物的性质。本文提出了两种方法来探索氟西汀与水溶液中的β-环糊精之间可能的相互作用：真空中的分子分析和基于其稳定性和发光特性的包合物的实验表征。分子模型预测了相互作用，而荧光实验证实了相互作用。通过荧光光谱法研究的光谱特征表明，与游离配体或环糊精相比，分子聚集体在292 nm处的荧光发射增强。分子聚集体的荧光强度取决于β-环糊精的浓度，但不受缓冲液的存在或其pH值的影响。使用连续变化法确定分子聚集体的摩尔比为1：1，而使用Benesi-Hildebrand方法计算的缔合常数对应于17.67 mol-1。两种方法都被证明是用于这种类型的物理交互的有用工具。

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