基于分子连接性指数和匹配频数总量统计矩法的辛味药“印迹模板”特征分析  

Characteristic Analysis of"Imprinting Template"for Pungent Herbs Based on Molecular Connectivity Index and Matching Frequency Total Statistical Moment

作　　者：钱学兵 张良琦 肖音 刘洪昕 沈爰庆 肖美凤 贺福元 QIAN Xuebing;ZHANG Liangqi;XIAO Yin;LIU Hongxin;SHEN Yuanqing;XIAO Meifeng;HE Fuyuan(College of Pharmacy,Hunan Key Laboratory of Druggability and Preparation Modification for Traditional Chinese Medicine(TCM),Property and Pharmacodaynamic Key Laboratory of TCM of National Administration of TCM,Hunan University of Chinese Medicine,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,中药药性与药效国家中医药管理局重点实验室,长沙410208

出　　处：《中国实验方剂学杂志》2023年第9期218-224,共7页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：湖南省自然科学基金项目(2021JJ30508);湖南省大学生创新创业训练计划项目(2605);湖南中医药大学校级科研基金与联合基金项目(2021XJJJ002)。

摘　　要：目的:基于分子连接性指数(MCI)和匹配频数总量统计矩法对广藿香等6味辛味中药的指纹图谱进行分析,研究其挥发性成分“印迹模板”划分、整合,以寻找辛味中药共有“印迹模板”特征。方法:采用水蒸气蒸馏法提取6味辛味中药的挥发性成分,建立其气相色谱-质谱法(GC-MS)指纹图谱,程序升温(80℃保持5 min,以5℃·min^(-1)升至200℃,保持5 min;以2℃·min^(-1)升至230℃,保持10 min),分流比20∶1,电子轰击离子源(EI),检测范围m/z 35~650,计算成分的平均MCI和指纹图谱总量统计矩参数;采用匹配频数法对6味辛味中药指纹图谱色谱峰进行“印迹模板”划分、整合和确认。结果:广藿香、艾叶、苍术、细辛、辛夷、荆芥6味中药的挥发性成分平均零阶、一阶及二阶MCI分别为9.02、5.28、5.05;其指纹图谱峰数、总量零阶矩、总量一阶矩、总量二阶矩的平均值分别为60个、169×10^(7)、22.49 min、36.82 min^(2)。6味辛味中药的指纹图谱经匹配频数法划分后得到20个整合“印迹模板”,其中3个为共有“印迹模板”,保留时间分别为(25.97±0.21)、(26.90±0.20)、(31.64±1.24) min,代表性成分分别为巴伦西亚橘烯、β-榄香烯、石竹素等。结论:MCI联合匹配频数总量统计矩法能划分、整合辛味中药的“印迹模板”,找到其共有的色谱印迹特征,可为辛味中药药效物质的确定提供参考。Objective:To analyze the fingerprint of six pungent herbs based on the molecular connectivity index(MCI)and the matching frequency total statistical moment method,and to study the division and integration of the"imprinting template"of their volatile components,so as to find the common"imprinting template"characteristics of the pungent herbs.Method:The volatile components of six pungent herbs were extracted by steam distillation,and their fingerprints were established by gas chromatography-mass spectrometry(GC-MS)with a programmed temperature increase(80℃for 5 min,5℃·min^(-1) to 200℃for 5 min,2℃·min^(-1) to 230℃for 10 min),a splitting ratio of 20∶1,an electron bombardment ion source(EI)and the detection range of m/z 35-650,and the average MCI and total statistical moment parameters of the fingerprints were calculated.Then the matching frequency method was used to classify,integrate and confirm the chromatographic peaks of the fingerprints of six pungent herbs.Result:The average zero order,first-order and second-order MCI values of the volatile components of Pogostemonis Herba,Artemisiae Argyi Folium,Atractylodis Rhizoma,Asari Radix et Rhizoma,Magnoliae Flos and Schizonepetae Herba were 9.02,5.28 and 5.05,respectively.The average values of peak number,total zero-order moment,total first-order moment and total second-order moment were 60,169×10^(7),22.49 min and 36.82 min^(2),respectively.The 20 integrated imprinting templates were obtained by the matching frequency method for the six pungent herbs,among which three were common imprinting templates with the retention times of(25.97±0.21),(26.90±0.20),(31.64±1.24)min,respectively,and the representative components were valencene,β-elemene,caryophyllin,etc.Conclusion:MCI combined the matching frequency total statistical moment can divide and integrate the characteristics of imprinting templates of six pungent herbs,and find their common chromatographic imprinting characteristics,which can provide a reference for the determination of effective substan

关 键 词：超分子“印迹模板” 分子连接性指数 总量统计矩 指纹图谱 辛味中药 匹配频数法 气相色谱-质谱法(GC-MS) 

分 类 号：R22[医药卫生—中医基础理论] R28[医药卫生—中医学] R931[理学—分析化学] O657[理学—化学]