【文献学习20210】通过与吐温表面活性剂的相互作用提高了双去甲氧基姜黄素的溶解度

通过与吐温表面活性剂的相互作用提高了双去甲氧基姜黄素的溶解度：光谱和粗粒分子动力学模拟研究

Journal of Molecular Liquids ( IF 5.065 ) Pub Date : 2020-12-14 , DOI: 10.1016/j.molliq.2020.115073

Yinglin Liu, Min Liu, Hui Yan, He Liu, Jie Liu, Yanna Zhao, Yushu Wu, Yongfang Zhang, Jun Han

姜黄素类主要活性化合物之一双去甲氧基姜黄素的口服生物利用度可通过表面活性剂胶束的包封得到改善。通过光谱技术和分子动力学模拟研究了双去甲氧基姜黄素与吐温20和吐温60胶束的相互作用。结合参数从温度依赖性荧光和吸收光谱获得。主要驱动力是从焓和熵的贡献中推断出来的。评价了吐温胶束中双去甲氧基姜黄素的结合位点和周围的微环境。粗粒度的分子动力学模拟从微观的角度证实了双去甲氧基姜黄素与吐温胶束的结合。讨论了吐温20和吐温60的不同烷基链对其与双去甲氧基姜黄素的相互作用及其对双去甲氧基姜黄素的增溶能力的影响。这些结果表明，吐温20和吐温60，特别是吐温60，可用作封装双去甲氧基姜黄素以增加其水溶性的载体。

Enhanced solubility of bisdemethoxycurcumin by interaction with Tween surfactants: Spectroscopic and coarse-grained molecular dynamics simulation studies

The oral bioavailability of bisdemethoxycurcumin, one of the main active compounds of curcuminoids, can be improved by the encapsulation of surfactant micelles. The interaction of bisdemethoxycurcumin with Tween 20 and Tween 60 micelles was investigated by spectroscopic techniques and molecular dynamics simulation. The binding parameters were obtained from temperature-dependent fluorescence and absorption spectra. The main driving forces were inferred from the enthalpic and entropic contributions. The binding site and surrounding microenvironment of bisdemethoxycurcumin in Tween micelles were evaluated. Coarse-grained molecular dynamics simulations confirmed the binding of bisdemethoxycurcumin with Tween micelles from the microscopic perspective. The influence of different alkyl chains of Tween 20 and Tween 60 on their interaction with bisdemethoxycurcumin and their solubilization capability toward bisdemethoxycurcumin was discussed. These results suggested that Tween 20 and Tween 60, especially Tween 60, can be used as carriers for encapsulating bisdemethoxycurcumin to increase its aqueous solubility.