面向膜过程的小檗碱溶液“溶液结构”及与水分子相互作用的分子动力学仿真与实验研究

Experimental studies and molecular dynamics simulation of traditional Chinese medicine “solution structure” which oriented membrane process

以中药复方小檗碱水溶液为研究对象,分析小分子药效物质与水分子的共存状态及相互作用.使用计算机仿真技术进行溶液结构的分子动力学仿真,并借助LM10纳米颗粒分析仪,将实验结果与理论数值相互联系进行推理.结果表明,发现小檗碱溶液中存在着大量的纳米颗粒,获得了小檗碱溶液的“溶液结构”计算机模拟图,并分析了其之间的相互作用,以及相互作用的构成,水分子对于小檗碱表现出相互吸引的作用,并存在极值现象.一般而言,只有小檗碱周围的50～100个水分子才会有相互作用.对应用膜技术对中药提取液进行浓缩的系统优化设计提供了理论依据.

Using computer simulation technology for the solution structure of the molecular dynamics simulation,and with the LM10 nanoparticle analyzer,the experimental results are compared with theoretical values.It was found that there were a lot of nanoparticles in berberine solution,berberine ＂solution structure＂ of solution was obtained in computer simulation diagram,and the interaction between the berberine and water molecules was calculated.In general,only the 50- 100 water molecules around berberine molecules have their interaction each other.This discovery would provide a theoretical basis for membrane technology applying to TCM extracts concentrating.