短链葡聚糖包合姜黄素的分子机制

Molecular Mechanism Underlying Inclusion Complexation of Curcumin with Short-chain Glucan

通过利用普鲁兰酶来酶解蜡质玉米淀粉而得到的短链葡聚糖来包合姜黄素,可以极大地提高姜黄素的水溶性。本研究还使用新型的计算机模拟的方法来分析短链葡聚糖和姜黄素的包合行为机制,模拟了短链葡聚糖-姜黄素包合物在600 ns内的分子包合行为。从模拟轨迹中获取的自组装快照图,可以知道包合物的结合方式是边解离边复合最后趋于稳定结构的包合方式。通过体系回转半径反应了短链葡聚糖随着时间与姜黄素包合行为过程中的构象变化,结果与快照图一致。体系溶解性较好,模拟得知的结果与实验基本一致,短链葡聚糖-姜黄素的溶解性高于单独的姜黄素水溶液,提高了姜黄素的生物利用率。为医学领域寻找合适的药物壁材提供了一种新的研究途径。

The short-chain glucan obtained via enzymatic hydrolysis of waxy corn starch with the pullulanase is used to encapsulate curcumin to improve greatly water solubility of curcumin. This study uses a novel computer simulation method to analyze the inclusion of curcumin into short-chain dextran, and simulate molecular inclusion behavior of short-chain dextran-curcumin inclusion complex within 600 ns. By means of a self-assembly snapshot taken from the simulated trajectory, the inclusion complexation is achieved through simultaneous dissociation and complexation until a final stable structure is formed. The conformational change of short-chain glucan during its inclusion with curcumin was reflected by the radius of gyration of the system, which was consistent with the snapshot. The solubility of the system is good, and the results obtained by the simulation are basically consistent with the experimental results. The solubility of short-chain dextran-curcumin was higher than that of curcumin alone, thus, inclusion complexation improved the bioavailability of curcumin. Inclusion complexation represents a new approach for developing a suitable wall material for medicines.