物理化学学报 >> 2011, Vol. 27 >> Issue (01): 71-77.doi: 10.3866/PKU.WHXB20101222

理论与计算化学 上一篇    下一篇

基于定量构效关系设计自乳化系统

陶婉君, 李沉纹, 尹宗宁   

  1. 四川大学华西药学院, 靶向药物与释药系统教育部重点实验室, 成都610041
  • 收稿日期:2010-08-06 修回日期:2010-10-14 发布日期:2010-12-31
  • 通讯作者: 尹宗宁 E-mail:yzn@scu.edu.cn
  • 基金资助:

    国家自然科学基金(30973659)资助项目

Design of Self-Emulsifying System Based on QSAR

TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning   

  1. Key Laboratory of Drug Targeting and Novel Drug Delivery Systems of Ministry of Education, West China School of Pharmacy, Sichuan University, Chengdu 610041, P. R. China
  • Received:2010-08-06 Revised:2010-10-14 Published:2010-12-31
  • Contact: YIN Zong-Ning E-mail:yzn@scu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (30973659).

摘要:

将定量构效关系引入到自乳化系统中, 采用HF/6-31G*方法优化分子结构, 在此基础上计算出组分的量子化学参数, 考察组分含量、立体效应、疏水效应、静电效应对自乳化体系的微乳区域面积和粒径的影响, 通过多元线性回归建立了分子结构参数和组分比例与体系的微乳区域面积/粒径间的定量函数模型, 并对模型外的组分组成的测试集进行了预测. 研究结果表明: 乳化剂与助乳化剂的用量比是影响自乳化体系相行为的主要因素, 油相和助乳化剂含量增大, 粒径增加, 乳化剂含量增大, 粒径减小; 而组分间的相互作用力对系统性质影响较小. 除以肉豆蔻酸异丙酯(IPM)为油相建立的模型外, 其余模型均具有较好的预测效果, 利用这些规律可为自乳化系统的组分筛选提供理论指导, 提高实验效率.

关键词: 自乳化系统, 定量构效关系, 相行为, 粒径, 预测

Abstract:

Quantitative structure-activity relationships (QSARs) were used to design self-emulsifying delivery system. Ab initio calculations were carried out at the HF/6-31G* level. The influences of component ratio, stereoscopic effect, hydrophobic interactions, and the electric effect on the microemulsion areas and the size of the self-emulsifying systems were investigated. The microemulsion areas and sizes were correlated to the generated descriptors and the ratio of the components using multiple linear regression analysis (MLR). Validation was carried out by a predictive-ability test. The ratio of surfactant to co-surfactant had the most impact on the phase behavior of the self-emulsifying systems. The size of the self-emulsifying system increased with an increase in the amount of oil and co-surfactant and decreased with an increase in the amount of surfactant. Interactions between the components had little influence on the properties of the systems. The models had significant predictive power except for the model of isopropyl myristate (IPM). QSARis a new method to investigate the preparation of self-emulsifying systems.

Key words: Self-emulsifying system, Quantitative structure-activity relationship, Phase behavior, Size, Prediction

MSC2000: 

  • O641