Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example

LI Bo; GUO Li-wei; WU Mian-hua; ZHU Hua-xu; LIU Hong-bo

doi:10.11653/syfj2014050001

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Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example

更新时间：2024-01-04

- Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 20, Issue 5, Pages: 1-6(2014)
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- DOI：10.11653/syfj2014050001
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- Published：2014
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LI Bo, GUO Li-wei, WU Mian-hua, et al. Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(5): 1-6.
DOI：

LI Bo, GUO Li-wei, WU Mian-hua, et al. Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(5): 1-6. DOI： 10.11653/syfj2014050001.

摘要

目的：分析淀粉、果胶等共性高分子物质与小分子药效物质的共存状态及相互作用。方法：选择黄连解毒汤模拟液为研究对象，使用计算机仿真技术，对分析物质进行建模、体系能量最小化、计算总体系能量、计算共性高分子单独存在时的能量、计算小分子药效物质单独存在时的能量，分析淀粉、果胶等共性高分子物质与小檗碱、巴马丁、黄芩苷、栀子苷的相互作用关系。结果：淀粉、果胶与小檗碱、巴马汀为相互吸引关系，与黄芩苷为弱相互吸引关系，而与栀子苷则为相互排斥作用；淀粉与小檗碱、巴马丁、黄芩苷、栀子苷的平均相互作用能依次为-32.159，-28.630，-5.974，234.295 kcal·mol-1，果胶与小檗碱、巴马丁、黄芩苷、栀子苷的相互作用能平均值分别为-19.717，-19.804，-1.067，253.258 kcal·mol-1；淀粉、果胶和小分子药效物质的分离容易顺序依次为栀子苷 >黄芩苷 >巴马汀 >小檗碱。结论：共性高分子和小分子药效物质间的相互作用由范德华力占主导地位，静电作用较小（3%~15%），相互作用能的大小和正负值与药效物质的空间位置有关。

Abstract

Objective: To analyze coexistence state and interaction among starch

pectin these two common polymer substances and small molecule active substances from water extract of traditional Chinese medicine. Method: Taking Huanglian Jiedu decoction as an example

computer simulation technology was adopted

steps as modeling of analysis materials

minimization of system energy

planning of total system energy

count of energy of common polymer materials taken alone

consideration of energy of small molecule active substances existed alone

interaction relationships with common polymer substances(starch

pectin) and small molecule active substances(berberine

palmatine

baicalin

geniposide) were analyzed. Result: Common polymer substances(starch

pectin) showed mutual attraction relationships with berberine and palmatine

showed weak mutual attraction relationship with baicalin

but there were mutual repulsion relationship with geniposide;Average interaction energy between starch to berberine

palmatine

baicalin

geniposide were -32.159

-28.630

-5.974

234.295 kcal·mol-1

respectively;Average interaction energy between pectin to berberine

palmatine

baicalin

geniposide were -19.717

-19.804

-1.067

253.258 kcal·mol-1

respectively;Separation easy degree between starch

pectin and small molecule active substances were in the order of geniposide >baicalin >palmatine >berberine. Conclusion: Van der Waals force played leading role in interaction of common polymer substances and small molecule active substances

but electrostatic interaction was small(3%-15%)

size and direction of interaction energy related with spatial location of active substance.

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