中文摘要：

为了模拟药物香豆素在十二烷基硫酸钠(SDS)和十六烷基磺基甜菜碱(SB-16)复配体系中的分配规律,采用分子动力学的方法模拟了香豆素分子(C-343)在SB-16水溶液中的增溶行为,在上述溶液的基础上又继续添加了表面活性剂SDS,并研究了SDS对香豆素在SB-16胶束增溶行为影响。研究结果表明,在298 K,101.3 k Pa下的平衡条件下,C-343可以自发地增溶到SB-16球形胶束中。SDS分子的烷基尾链部分插入到SB-16球形胶束内部,并在SB-16表面形成一层疏水基团在内,亲水基团在外的SDS分子薄层。C-343分子在SDS分子的疏水作用和静电作用下,从SB-16胶束内部逐步迁移至SDS胶束的外层表面上。从理论证实了添加表面活性剂可以对药物分子在胶束溶液中的增溶与释放过程进行有效控制,以期为该类体系的试验研究提供理论依据。

英文摘要：

In order to explore the dissolutive law of coumarin (C-343)in the SDS(sodium dodecyl sulfate)/SB-16(N-hexadecyl-N,N-dimethylammonio-1-propanesulfonate)synergistic system,the solvation of C-343 in pure SB-16 micelle solution and the additive of SDS surfactant influencing this solvation process were performed based on molecular dynam-ics method.The results showed that the C-343 could be spontaneously dissolved in the pure SB-16 micelle in equilibri-um at 298 K and 101.3 kPa.After addition of SDS,the SB-16 micelle appeared slightly swollen and its outer surface was inserted by the hydrophobic tails of SDS,forming a thinner SDS outshell covering the SB-16 micelle.Simultane-ously,migration of C-343 from the inner of SB-16 micelle back to the outsurface of SDS shell took place due to the hydrohobic and electrostatic interactions.This work provided one convincing evidence that adding certain surfactants in some kinds of micelles could effectively control the solubilization or release behaviors of some drugs in these solutions, and thus give one helpful guidance for those corresponding experimental studies accordingly.