Research on Material Basis of Homologous and Heterogeneous Effect of Aurantii Fructus Immaturus and Aurantii Fructus Based on Total Statistical Moment Analysis and Molecular Connectivity Index

YUAN Xiao; WU Yuefeng; LI Shixiong; LIU Youzhi; YU Zhiqin; HE Fuyuan; ZHOU Jin

doi:10.13422/j.cnki.syfjx.20221446

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Research on Material Basis of Homologous and Heterogeneous Effect of Aurantii Fructus Immaturus and Aurantii Fructus Based on Total Statistical Moment Analysis and Molecular Connectivity Index

更新时间：2023-12-28

- Research on Material Basis of Homologous and Heterogeneous Effect of Aurantii Fructus Immaturus and Aurantii Fructus Based on Total Statistical Moment Analysis and Molecular Connectivity Index
  增强出版
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 30, Issue 3, Pages: 161-168(2024)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.13422/j.cnki.syfjx.20221446
  CLC： R22;R28;R94;O657
- Received：29 August 2022，
  
  Published Online：08 November 2022，
  
  Published：05 February 2024
- 稿件说明：
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袁筱,吴月峰,李世雄等.基于总量统计矩分析法与分子连接性指数探讨枳实、枳壳“同源异效”的物质基础[J].中国实验方剂学杂志,2024,30(03):161-168.

YUAN Xiao,WU Yuefeng,LI Shixiong,et al.Research on Material Basis of Homologous and Heterogeneous Effect of Aurantii Fructus Immaturus and Aurantii Fructus Based on Total Statistical Moment Analysis and Molecular Connectivity Index[J].Chinese Journal of Experimental Traditional Medical Formulae,2024,30(03):161-168.
袁筱,吴月峰,李世雄等.基于总量统计矩分析法与分子连接性指数探讨枳实、枳壳“同源异效”的物质基础[J].中国实验方剂学杂志,2024,30(03):161-168. DOI： 10.13422/j.cnki.syfjx.20221446.

YUAN Xiao,WU Yuefeng,LI Shixiong,et al.Research on Material Basis of Homologous and Heterogeneous Effect of Aurantii Fructus Immaturus and Aurantii Fructus Based on Total Statistical Moment Analysis and Molecular Connectivity Index[J].Chinese Journal of Experimental Traditional Medical Formulae,2024,30(03):161-168. DOI： 10.13422/j.cnki.syfjx.20221446.

摘要

目的

基于总量统计矩分析法与分子连接性指数（MCI）探讨枳实与枳壳“同源异效”的物质基础。

方法

查阅国内外相关文献和中药系统药理学数据库与分析平台（TCMSP），建立枳实、枳壳的化学成分数据库，建立其超高效液相色谱法（UPLC）指纹图谱，计算指纹图谱总量统计矩及其相似度参数；根据MCI将枳实、枳壳所有成分划分为不同的成分群；计算枳实、枳壳共有成分群0~8阶（

χ）

MCI平均值。

结果

枳实与枳壳的总量零阶矩（AUC

）分别为（10.57±2.45）×10

、（5.09±0.89）×10

μV·s，总量一阶矩（MCRT

）分别为（11.57±1.58）、（12.10±1.29） min，总量二阶矩（VCRT

）分别为（24.49±2.30）、（26.49±2.54） min

，表明枳实与枳壳定性、定量参数都存在明显差异；筛选出新橙皮苷、橙皮苷、芸香柚皮苷等相似度高的成分作为枳实、枳壳共有潜在药效成分；筛选出枳实中非共有成分alysifolinone、欧前胡素等，枳壳中非共有成分新北美圣草苷、异樱花苷等相似度高的作为枳实、枳壳各自潜在“异效”成分；将枳实与枳壳成分群划分为六类，枳实、枳壳成分群与总成分之间的相似度分别在0.872~0.979、0.918~0.997，枳实与枳壳的生物碱类成分

MCI平均值分别为3.65、3.14，黄酮类成分

MCI平均值均为8.47，挥发油类成分

MCI平均值分别为2.71、3.48，表明枳实与枳壳化学成分（群）MCI存在一定差异。

结论

枳实与枳壳化学成分（群）不仅是含量与种类的差异，其结构特点及构效关系也存在差异，可为深入阐释枳实、枳壳“同源异效”的科学内涵提供依据。

Abstract

Objective

To investigate the material basis of homologous and heterogeneous effect of Aurantii Fructus Immaturus（AFI） and Aurantii Fructus（AF） based on the total statistical moment analysis and molecular connectivity index（MCI）.

Method

Relevant literature at home and abroad and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform（TCMSP） were consulted to establish the chemical composition database of AFI and AF， and set up their fingerprints by ultra-high performance liquid chromatography（UPLC）， and the total statistical moments and similarity parameters of the fingerprint were calculated. According to MCI， all components of AFI and AF were divided into different component groups， the average values of 0-8

order（

） MCI of the common component groups of AFI and AF were calculated.

Result

The values of total zero-order moment（AUC

） of AFI and AF were （10.57±2.45）×10

，（5.09±0.89）×10

μV·s， the values of total first-order moment（MCRT

） were （11.57±1.58），（12.10±1.29） min， the values of total second-order moments（VCRT

） were（24.49±2.30），（26.49±2.54） min

， respectively. It showed that qualitative and quantitative parameters of AFI and AF were significantly different. The components with high similarity such as neohesperidin， hesperidin and narirutin were screened as the common potential pharmacodynamic components of AFI and AF. The non-common components of AFI， such as alysifolinone and imperatorin， and the non-common components of AF， such as neoeriocitrin and isosakuranin， with high similarity were screened out as potential heterogeneous components of AFI and AF. The composition groups of AFI and AF were classified into six categories， and the similarities between the composition groups of AFI and AF and the total constituents were 0.872-0.979 and 0.918-0.997， the average values of

MCI of alkaloids in AFI and AF were 3.65 and 3.14， the average values of

MCI of flavonoids were 8.47 and 8.47， the average values of

MCI of volatile oils were 2.71 and 3.48， respectively. It showed that there were some differences in MCI of chemical constituents（groups） between AFI and AF.

Conclusion

The chemical constituents（groups） of AFI and AF not only differ in content and species， but also in structural characteristics and structure-activity relationship， which can provide a basis for further explaining the scientific connotation of homologous and heterogeneous effect of AFI and AF.

关键词

Keywords

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