Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic‐Scale,Chemistry & Biodiversity

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Delivery Mechanism of the Pharmaceutical Complex of Genistein‐Adenine Based on Spectroscopic and Molecular Modelling at Atomic‐Scale
Chemistry & Biodiversity ( IF 2.3 ) Pub Date : 2021-01-26 , DOI: 10.1002/cbdv.202000944
Yan Shao ₁ , Xiao-Xue Zhao _{1,

2,

3} , Ming Guo _{1,

2,

3} , Yi-Lu Zheng ₁ , Rong-Hui Wu ₂ , Lan-Ying Pan ₄

Affiliation

Genistein (GS) exhibits various biological activities, but its clinical application is limited because of the low bioavailability. In this study, a GS-adenine pharmaceutical complex was prepared through solvent evaporation to improve the bioavailability of GS, and a molecular model of a two-component supramolecular pharmacological transport mechanism was established. The structure of GS-adenine was characterised, in addition, interaction patterns between GS and adenine were investigated using density functional theory. The results showed that the solubility of GS-adenine was five times higher than that of GS, and the cumulative release rate of GS-adenine was 86%. The results of fluorescence spectroscopy and molecular dynamic simulations showed that GS-adenine bound to the Sudlow's site I of HSA mainly through hydrophobic interactions. This study provides a useful reference for synthesising pharmaceutical complexes to improve solubility and for exploring the mechanism of multiple pharmaceutical components in vivo.

中文翻译：

基于原子尺度光谱和分子建模的染料木黄酮-腺嘌呤药物复合物的递送机制

金雀异黄素（GS）具有多种生物活性，但生物利用度低，限制了其临床应用。本研究通过溶剂蒸发制备GS-腺嘌呤药物复合物以提高GS的生物利用度，并建立了双组分超分子药理转运机制的分子模型。表征了 GS-腺嘌呤的结构，此外，使用密度泛函理论研究了 GS 和腺嘌呤之间的相互作用模式。结果表明，GS-腺嘌呤的溶解度是GS的5倍，GS-腺嘌呤的累积释放率为86%。荧光光谱和分子动力学模拟结果表明，GS-腺嘌呤主要通过疏水相互作用与HSA的Sudlow位点I结合。

更新日期：2021-01-26

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