小分子药效物质与Al_2O_3陶瓷膜之间相互作用的分子动力学仿真分析——以黄连解毒汤为例  

Molecular Dynamics Simulation Analysis of Interaction Between Effective Substances and Al_2O_3 Ceramic Membrane——Taking Huanglian Jiedu Decoctions for Example

作　　者：李博[1,2,3] 郭立玮[1,2] 吴勉华[3] 程海波[3] 朱华旭[1,2] 张玮 

机构地区：[1]南京中医药大学江苏省中药资源产业化过程协同创新中心,南京210023 [2]南京中医药大学中药复方分离工程重点实验室,南京210029 [3]南京中医药大学第一临床医学院,南京210029 [4]河南省中研医药科技有限公司,郑州410004

出　　处：《中国实验方剂学杂志》2014年第19期45-49,共5页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：国家自然科学基金项目(81274096;81303230);江苏省科技厅产学研联合创新-前瞻性研究项目(BY2012036);江苏省科技支撑计划-社会发展项目(BE-2012763);中国博士后科学基金项目(2013M541704);江苏省博士后科学基金项目(1301133C);江苏省高校优势学科建设工程项目(YSXK-2013)

摘　　要：目的:分析导致小分子药效物质溶液通过Al2O3陶瓷膜转移率不同的原因。方法:选择黄连解毒汤中4种小分子药效物质——盐酸小檗碱、盐酸巴马汀、黄芩苷、栀子苷为研究对象,利用计算机仿真技术对4种小分子药效物质与Al2O3陶瓷膜间相互作用进行分析并与试验结果相印证。结果:Al2O3陶瓷膜对盐酸小檗碱、盐酸巴马汀、黄芩苷、栀子苷均呈现出一定吸附作用,转移率依次为94.21%,90.17%,83.71%,85.61%;吸附能分别为-101.451,-548.142,-797.793,-792.970kcal·mol-1。结论:4种小分子药效物质与Al2O3陶瓷膜间的吸附能可能是导致其膜过程转移率不同的主要原因。Objective： To analyze reasons why transfer rates of small molecules substances were different through Al2O3 ceramic membrane. Method： Taking four kinds of small molecules effective substances in Huanglian Jiedu decoctions as object of study, computer simulation technology was adopted to analyze interaction between four kinds of effective substances and Al2O3 ceramic membrane, then confirmed by experimental results. Result： Al2O3 ceramic membrane showed some adsorption on berberine hydrochloride, palmatine chloride,baicalin and jasminoidin, transfer rates were 94.21% , 90. 17% , 83.71% , 85.61% ; adsorption energies were - 101. 451, - 548. 142, - 797. 793, - 792. 970 kcal ·mol^-1. Conclusion： Difference of adsorption energies may be main causes of different transfer rates in membrane process.

关 键 词：黄连解毒汤 陶瓷膜 分子动力学仿真 相互作用 盐酸小檗碱 盐酸巴马汀 黄芩苷 栀子苷 

分 类 号：R283.6[医药卫生—中药学] R945[医药卫生—中医学]