MesoDyn 1. 珠子的划分 Ro SSa 5 1 [10] 5 5 M Ro N SSa GA G F W Discovery 2. 相互作用参数的计算 MesoDyn ε ij Flory-Huggins Gaussian ε ij = ij RT 1 ij 1 MesoDyn M G GA

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1 2012 Vol.14 No.4 * Ro 戴幸星王宇光 ** 史新元乔延江 ** 为研究中药制剂过程中不同因素对人参皂苷 Ro 胶束化的影响, 指导中药难溶性成分增溶, 本文采用介观动力学方法 (MesoDyn), 考察 Ro 的临界胶束浓度 (CMC) 及聚集形态随温度难溶性药物柴胡皂苷 a(ssa) 的浓度及体系盐强度的变化结果表明, 常温条件下 Ro 的 CMC 约为 1.29%(V/ V); 随着温度升高,CMC 升高, 胶束形成时间延长, 不利于 Ro 胶束形成 ; 难溶性药物 SSa 可在水溶液中先聚集成核, 促进 Ro 的聚集, 从而使其 CMC 随 SSa 浓度的增加而显著降低 ; 体系盐强度对 Ro 的 CMC 无显著影响 : 介观模拟人参皂苷 Ro 增溶临界胶束浓度 doi: /j.issn Ro Ro 10~1000 nm [1,2] [4~9] Ro Meso- Ro Dyn a SSa [3] Ro SSa Ro CMC Ro * ** 收稿日期 : 修回日期 : 国家自然科学基金面上项目 ( /H2806): 基于计算机模拟的中药皂苷类成分复方配伍增溶机理研究, 负责人 : 史新元 ; 北京市中药基础与新药研究重点实验室, 负责人 : 乔延江通讯作者 : 史新元, 副教授, 主要研究方向 : 中药信息工程,Tel: , shixinyuan01@163.com; 乔延江, 本刊编委, 教授, 北京中医药大学副校长, 主要研究方向 : 中药信息工程, 中药新药研发,Tel: , yjqiao@263.net 1767

2 MesoDyn 1. 珠子的划分 Ro SSa 5 1 [10] 5 5 M Ro N SSa GA G F W Discovery 2. 相互作用参数的计算 MesoDyn ε ij Flory-Huggins Gaussian ε ij = ij RT 1 ij 1 MesoDyn M G GA N F W M 0 G GA N F W

3 2012 Vol.14 No.4 Blends 3. 模拟条件的设置 32 nm 32 nm 32 nm 2c Ro 10-7 cm 2 /s 2d M W Ω V -1 h 3 =75.019(V ) Δτ=50 ns M M Ro G GA Donnan 2. 温度对 Ro 胶束化的影响 [11] 1. 人参皂苷 Ro 临界胶束浓度 (CMC) 的模拟结果 298K~373K Ro CMC CMC 3 3 Ro CMC Ro CMC Ro Ro Ro 2.0% V/V Ro Ro % V/V 2a 1.29% V/V 2 2b Ro 4 Ro CMC 1.29% V/V Ro 4c d 1769

4 [12] 2.0% V/V Ro Ro GA G 5 3. 难溶性药物对 Ro 胶束化的影响 SSa Ro CMC 6 SSa Ro CMC SSa CMC SSa Ro 7 Ro SSa SSa N Ro M 8 SSa Ro SSa Ro 4. 体系盐强度对 Ro 胶束化的影响 Ro [11] Ro CMC Donnan Ro CMC 9 Ro CMC 2 2.0% V/V Ro 0.2 mol L -1 CMC 温度 (K) 开始相分离的时间 (step) [3] CMC CMC [11,13] Ro 1770

5 2012 Vol.14 No

6 5 CMC Ro 126~129. 5,,. :, 2011, 41(3) 500~508. Ro CMC SSa Ro Ro CMC 1.29% V/V Ro CMC Ro SSa Ro CMC 2009, ~130. Ro Ro CMC ~ Sasaki Y, Mizutani K, Kasai R, et al. Solubilizing Properties of Glycyrrhizin and Its Derivatives: Solubilization of Sakosaponin -a, the Saponi of Bupleuri Radix. Chem Pharm Bull, 1988, 36 (9) 3491~ Walthelm U, Dittrich K, Gelbrich G, et al. Effects of saponins on the water solubility of different model compounds. Planta Med, 2001, 67(1) 49~54. 3 Kimata H, Sumida N, Matsufuji N, et al. Interaction of Saponin of Bupleuri Radix with Ginseng Saponin: Solubilizationh of Saikos - aponin-a with Chikusetsusaponin V(=Ginsenoside-Ro). Chem Pharm Bull.1985, 33(7) 2849~ ,,, , 2008,10 (5) Li YM, Xu GY, Chen AM, et al. Aggregation between Xanthan and Nonyphenyloxypropyl β -Hydroxyltrimethylammonium Bromide in aqueous solution: MesoDyn simulation and binding isotherm measurement. J Phys Chem B, 2005, ~ Li YM, Xu GY, Zhu YY, et al. Aggregation behavior of Pluronic copolymer in the presence of surfactant: Mesosopic simulation. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 8 Zhao YR, Chen X, Yang CJ, et al. Mesoscopic simulation on phase behavior of Pluronic P123 aqueous solution. J Phys Chem B, 2007, 9 Yang SH, Yuan SL, Zhang XQ, et al. Phase behavior of tri -block copolymers in solution: Mesoscopic simulation study. Colloids and Surfaces A: Phsicochemical and Engineering Aspects, 2008, ~ Fraaije. J, Vlimmeren. Maurits. N, et al. The dynamic mean -field density functional method and its application to the mesoscopic dynamics of quenched block copolymer melts. J Chem Phys, 1997, 106(10) 4260~ Holmberg K, J nsson B, Kronberg B, et al. Surfactants and Polymers in Aqueous Solution (2 nd edition). Wiley Press, England, 2002, 2 46~ , ~96. 13,,.. :, Mesoscopic Simulation Study on Influencing Factors on Micellization of Ginsenoside Ro Dai Xingxing 1, Wang Yuguang 1, Shi Xinyuan 2, Qiao Yanjiang 2 (1. School of Traditional Chinese Medicine, Capital Medical University, Beijing , China; 2. School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing , China) Abstract: To get a deep understanding of influencing factors of preparation on micellization of ginsenoside Ro (Ro), mesoscopic simulation had been employed to study the critical micelle concentration (CMC) and morphology changes of Ro with different temperature, concentrations of insoluble drug and salt strength. The results indicate that the CMC of Ro is about 1.29 vol% at room temperature. High temperature tends to inhibit the micellization of Ro and makes higher CMC and longer time for Ro to aggregate. However, the insoluble drug SSa can facilitate the micellization process because the hydrophobic cores formed by SSa molecules induce the aggregation of Ro. The salt strength has little effect on the CMC of Ro. Keywords: Mesoscopic simulation, ginsenoside Ro, solubilization, critical micelle concentration ( 责任编辑 : 李沙沙张志华, 责任译审 : 王晶 ) 1772

H 2 SO ml ml 1. 0 ml C 4. 0 ml - 30 min 490 nm 0 ~ 100 μg /ml Zhao = VρN 100% 1 m V ml ρ g

H 2 SO ml ml 1. 0 ml C 4. 0 ml - 30 min 490 nm 0 ~ 100 μg /ml Zhao = VρN 100% 1 m V ml ρ g 16 6 2018 11 Chinese Journal of Bioprocess Engineering Vol. 16 No. 6 Nov. 2018 doi 10. 3969 /j. issn. 1672-3678. 2018. 06. 004 1 2 1 1 1. 330200 2. 330006 4 Box-Behnken 1 25 g /ml 121 92 min 2 6. 284%