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

作　　者：吴月峰 朱志飞 刘金玲 樊启猛 刘有志 周晋 贺福元 WU Yuefeng;ZHU Zhifei;LIU Jinling;FAN Qimeng;LIU Youzhi;ZHOU Jin;HE Fuyuan(School of Pharmacy,Hunan University of Chinese Medicine,Hunan Key Laboratory of Druggability and Preparation Modification of Traditional Chinese Medicine,Laboratory of Supramolecular Mechanism and Mathematic-physics Characterization for Chinese Materia Medica,Changsha 410208,China)

机构地区：[1]湖南中医药大学药学院,中药成药性与制剂制备湖南省重点实验室,中医药超分子机理与数理特征化实验室,长沙410208

出　　处：《中国实验方剂学杂志》2022年第13期152-160,共9页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：国家自然科学基金项目(81903759);国家留学基金项目(201708430243);长沙市科学技术局项目(kq2004059);湖南省教育厅科学研究项目(21A0256);湖南中医药大学药学一流学科开放基金项目(2021YX16);湖南省研究生科研创新项目(CX20210711)。

摘　　要：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 struc

关 键 词：桑树 桑源药材 同源异效 分子连接性指数 物芯指数 质量标志物 物质基础 

分 类 号：R22[医药卫生—中医基础理论] R28[医药卫生—中医学] R311[社会学] C37