基于计算机仿真技术的中药水提液中药效物质与共性高分子物质“溶液结构”及相互作用初探——以黄连解毒汤为例

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

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.