基于分子连接性指数探讨桑源药材不同入药部位“异效”的物质基础

Discussion on Material Basis of Different Parts of Mulberry with Different Effects Based on Molecular Connectivity Index

目的:基于分子连接性指数(MCI)探讨桑源药材不同部位药效存在差异的物质基础。方法:通过查阅国内外相关文献及中药系统药理学数据库与分析平台(TCMSP)建立桑源药材化学成分数据库,对桑源药材间的成分进行Venn分析,将化学成分数据库成分分为10个类别,分析成分信息;根据MCI将桑源药材所有成分划分为不同成分群;运用夹角余弦法计算MCI相似度;计算桑源药材共有成分群0~8阶MCI平均值和药材物芯指数(CI)。结果:筛选出了(+)-环橄榄树脂素、1′-甲氧基-2′-羟基二氢大叶茜草素、桑黄酮、桑辛素、1-脱氧野尻霉素等相似度高的成分作为潜在药效成分;桑源药材可划分为5个成分群,成分群与总成分之间的相似度在0.760~0.999,成分群之间的相似度在0.248~0.999;桑枝、桑叶、桑白皮、桑椹黄酮类成分0~8阶MCI平均值分别为4.57、4.59、6.41、4.24;生物碱类成分0~8阶MCI平均值分别为2.65、4.55、2.58、2.78;0~8阶CI平均值分别为5.51、5.49、5.44、2.88。结论:初步推断桑白皮与其他3味桑源药材发挥降糖作用的黄酮类成分及途径存在较大差异;桑叶、桑椹生物碱类成分的MCI较高,但抑制α-葡萄糖苷酶的活性低,桑枝、桑白皮则反之;CI表征的桑椹总成分结构特征与桑枝、桑叶、桑白皮存在较大差异。

Objective:To explore the material basis for the difference in the efficacy of different parts of mulberry based on molecular connectivity index(MCI).Method:By referring to the relevant literature at home and abroad and traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)database,the chemical composition database of mulberry-source medicinal materials was established.Venn analysis was carried out on the components among mulberry-source medicinal materials.The components in the database were divided into 10 categories,and the composition information was analyzed.According to MCI value,all components of mulberry-source medicinal materials were divided into different groups.The angle cosine method was used to calculate the MCI similarity.The average MCI values of the common component group from 0-8 orders and CI of mulberry-source medicinal materials were calculated.Result:The components with high similarity such as(+)-cycloolivil,1′-methoxy-2′-hydroxydihydromollugin,kuwanon,morusin and 1-deoxynojirimycin were selected as potential pharmacodynamic components.Mulberry-source medicinal materials could be divided into five component groups.The similarity between component groups and total components was 0.760-0.999,and the similarity between component groups was 0.248-0.999.In Mori Ramulus,Mori Folium,Mori Cortex and Mori Fructus,the average MCI values of their flavonoids from 0-8 orders were 4.57,4.59,6.41,4.24,respectively.The average MCI values of alkaloids from 0-8 orders were 2.65,4.55,2.58,2.78,respectively.The average CI values from 0-8 orders were 5.51,5.49,5.44 and 2.88,respectively.Conclusion:It is preliminarily concluded that there are differences in the flavonoids and pathways of hypoglycemic effects between Mori Cortex and the other three mulberry-source medicinal materials.The MCI values of alkaloids from 0-8 orders in Mori Folium and Mori Fructus were higher,but their inhibitory activity ofα-glucosidase were lower than those of Mori Ramulus and Mori Cortex.The structural characteristics of the total components of Mori Fructus represented by CI were quite different from the other three mulberry-source medicinal materials.