通過與吐溫表面活性劑的相互作用提高了雙去甲氧基姜黃素的溶解度：光譜和粗粒分子動力學(xué)模擬研究

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

姜黃素類主要活性化合物之一雙去甲氧基姜黃素的口服生物利用度可通過表面活性劑膠束的包封得到改善。通過光譜技術(shù)和分子動力學(xué)模擬研究了雙去甲氧基姜黃素與吐溫20和吐溫60膠束的相互作用。結(jié)合參數(shù)從溫度依賴性熒光和吸收光譜獲得。主要驅(qū)動力是從焓和熵的貢獻(xiàn)中推斷出來的。評價了吐溫膠束中雙去甲氧基姜黃素的結(jié)合位點(diǎn)和周圍的微環(huán)境。粗粒度的分子動力學(xué)模擬從微觀的角度證實(shí)了雙去甲氧基姜黃素與吐溫膠束的結(jié)合。討論了吐溫20和吐溫60的不同烷基鏈對其與雙去甲氧基姜黃素的相互作用及其對雙去甲氧基姜黃素的增溶能力的影響。這些結(jié)果表明，吐溫20和吐溫60，特別是吐溫60，可用作封裝雙去甲氧基姜黃素以增加其水溶性的載體。

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.