中国中医药信息杂志2026，Vol.33Issue(1)：108-115,8.DOI:10.19879/j.cnki.1005-5304.202507277
基于因子旋转法的27味清热解毒药"印迹模板"特征分析
Characteristic Analysis on"Imprinted Template"for 27 Kinds of Heat-clearing and Detoxifying Chinese Materia Medica Based on Factor Rotation Method
摘要
Abstract
Objective To establish a method for rapidly resolving material units encompassing individual components,structures,functionalities,and delivery forms in Chinese materia medica based on the supramolecular"imprinted template"theory;To provide a methodological reference for elucidating the material basis underlying the efficacy of heat-clearing and detoxifying Chinese materia medica.Methods Ultra-performance liquid chromatography(UPLC)fingerprints of 27 kinds of heat-clearing and detoxifying Chinese materia medica were established.The total quantum statistical moments and their similarity parameters were calculated.Structural"material units"were partitioned using the matching frequency method and subsequently integrated into functional"material units"via factor rotation,with their comprehensive scores evaluated using a scoring matrix.A chemical constituent database for the Chinese materia medica was constructed.The molecular connectivity index(MCI)and its similarity for distinct component clusters were then computed.Results The differences of the first-order and second-order total quantum statistical moments for the UPLC fingerprints of the 27 kinds of heat-clearing and detoxifying Chinese materia medica were relatively small(RSD was 32.60%and 40.22%respectively);totally 15 structural"material units"were partitioned and subsequently integrated into five functional"material units"via factor rotation,with the sovereign"material unit"comprising 11 structural units.Comprehensive scoring identified Lonicerae Japonicae Flos,Forsythiae Fructus and Isatidis Radix as representative Chinese materia medica.MCI analysis screened compounds including hyperoside,protocatechuic acid and chlorogenic acid as representative compounds of the Chinese materia medica component clusters.Conclusion This study established a method for the rapid analysis of"material units"related to the individual,structure,function and administration form of Chinese materia medica based on the factor rotation method.It also integrated the characterization method of supramolecular"imprinted templates"to clarify the core component clusters and representative compounds responsible for the heat-clearing and detoxifying efficacy,thereby providing methodological references for studies on the material basis of Chinese materia medica and efficacy characterization.关键词
清热解毒/因子旋转/印迹模板/总量统计矩/分子连接性指数Key words
heat-clearing and detoxifying/factor rotation/imprinted template/total quantum statistical moment/molecular connectivity index分类
医药卫生引用本文复制引用
肖雄坤,陈旺,贺鹏,谯茹,高湘婷,贺福元..基于因子旋转法的27味清热解毒药"印迹模板"特征分析[J].中国中医药信息杂志,2026,33(1):108-115,8.基金项目
国家自然科学基金(82274215、81874507) （82274215、81874507）
湖南中医药大学科研基金"揭榜挂帅"专项(2022-12-27-1) （2022-12-27-1）
