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

LI Bo; GUO Li-wei; WU Mian-hua; CHENG Hai-bo; ZHU Hua-xu; ZHANG Wei

doi:10.13422/j.cnki.syfjx.2014190045

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

更新时间：2024-01-04

- Molecular Dynamics Simulation Analysis of Interaction Between Effective Substances and AlOCeramic Membrane——Taking Huanglian Jiedu Decoctions for Example
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 20, Issue 19, Pages: 45-49(2014)
- 作者机构：
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- DOI：10.13422/j.cnki.syfjx.2014190045
  CLC： R96
- Published：2014
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LI Bo, GUO Li-wei, WU Mian-hua, et al. Molecular Dynamics Simulation Analysis of Interaction Between Effective Substances and AlOCeramic Membrane——Taking Huanglian Jiedu Decoctions for Example[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(19): 45-49.
DOI：

LI Bo, GUO Li-wei, WU Mian-hua, et al. Molecular Dynamics Simulation Analysis of Interaction Between Effective Substances and AlOCeramic Membrane——Taking Huanglian Jiedu Decoctions for Example[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(19): 45-49. DOI： 10.13422/j.cnki.syfjx.2014190045.

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，-792.970 kcal·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。

Abstract

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.

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