论文部分内容阅读
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。
In order to simulate the distribution of coumarin in the complex system of sodium dodecyl sulfate (SDS) and cetyl sulfobetaine (SB-16), the molecular dynamics method was used to simulate the coumarin molecule (C-343) in aqueous solution of SB-16. On the basis of the above solution, surfactant SDS was continuously added and the effect of SDS on the solubilization of coumarin in SB-16 micelles was also studied. The results show that C-343 spontaneously solubilizes into SB-16 spherical micelles under the equilibrium condition of 298 K and 101.3 kPa. SDS molecules were inserted into the inner part of SB-16 spherical micelles and formed a thin hydrophobic layer on the surface of SB-16. C-343 molecules gradually migrated from the interior of SB-16 micelles to the outer surface of SDS micelles under the hydrophobic interaction and electrostatic interaction of SDS molecules. It has been proved theoretically that addition of surfactants can effectively control the solubilization and release of drug molecules in micellar solution in order to provide a theoretical basis for the experimental study of such systems.