GC-MS Analysis and Molecular Mechanism of Pharmacological Action of Essential Oil from Xinjiang Carthami Flos

LIN Chang; YANG Xin; ZHU Can; XU Chang-jun; LIU Yang; ZHOU Jing; YANG Chang-fu

doi:10.13422/j.cnki.syfjx.20182319

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GC-MS Analysis and Molecular Mechanism of Pharmacological Action of Essential Oil from Xinjiang Carthami Flos

更新时间：2024-09-23

- GC-MS Analysis and Molecular Mechanism of Pharmacological Action of Essential Oil from Xinjiang Carthami Flos
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 24, Issue 23, Pages: 104-111(2018)
- 作者机构：
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- DOI：10.13422/j.cnki.syfjx.20182319
  CLC： R285;R284.1
- Published：2018
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LIN Chang, YANG Xin, ZHU Can, et al. GC-MS Analysis and Molecular Mechanism of Pharmacological Action of Essential Oil from Xinjiang Carthami Flos[J]. Chinese journal of experimental traditional medical formulae, 2018, 24(23): 104-111.
DOI：

LIN Chang, YANG Xin, ZHU Can, et al. GC-MS Analysis and Molecular Mechanism of Pharmacological Action of Essential Oil from Xinjiang Carthami Flos[J]. Chinese journal of experimental traditional medical formulae, 2018, 24(23): 104-111. DOI： 10.13422/j.cnki.syfjx.20182319.

摘要

目的：分析新疆红花挥发油化学成分及药理作用的分子机制。方法：采用水蒸气蒸馏（hydrodistillation，HD）法提取新疆红花中的挥发油，通过气相色谱-质谱（gas chromatography-mass spectrometer，GC-MS）联用仪鉴定其化学成分，采用峰面积归一化法测定其化学成分的相对含量。基于中药系统药理学数据库和分析平台（TCMSP）在线下载挥发油活性成分（相对含量＞1）的MOL2结构，建立小分子配体库，通过Swiss Target Prediction进行靶标预测，构建主要化学成分-靶标网络模型，筛选关键蛋白，基于admetSAR和SwissADME对CYP450亚酶活性进行预测。通过比较毒理基因组学数据库（comparative toxicogenomics database，CTD）筛选关键基因参与的疾病，构建关键基因-疾病网络模型。关键蛋白验证基于系统对接（SystemsDock）在线软件，将新疆红花挥发油部分化学成分与羧酸酯酶1（CES1），碳酸脱水酶1（CA1），碳酸脱水酶2（CA2）进行能量匹配。结果：通过质谱库及文献检索确定48个化合物，主要化学成分（7，9-二十二烷酮、石竹烯氧化物、二十七烷、二十六烷、六氢法呢基丙酮、二十九碳烷、二十五烷、二十四烷、二十三烷）占挥发油总量的32.787%，9个化学成分预测出135个靶标蛋白，CES1，羧酸酯酶3（CES3），CA1，CA2为关键靶标，主要在肿瘤、肝病、肺病等疾病中发挥作用。基于SystemsDock验证关键靶标蛋白，发现关键成分与重要靶点的结合活性较好。结论：该研究结果初步预测出新疆红花挥发油发挥药理作用的靶标蛋白，为其产品的开发和应用提供理论依据。

Abstract

Objective:To analyze the chemical constituents and molecular mechanism of pharmacological action of essential oil from Xinjiang Carthami Flos. Method:Essential oil was extracted from Carthami Flos with the hydrodistillation (HD) method and its components were analyzed by gas chromatography and mass spectrometry (GC-MS). The contents of the chemical components were determined by using the peak area normalization method. The structure of active component (relative content>1) MOL2 of the essential oil was downloaded and Ligand library was established based on TCSMP. Target prediction based on Swiss Target Prediction was used to construct the major chemical components-target network model in order to screen key targets. Prediction of drug metabolism active was based on admetSAR and SwissADME. The diseases with involvement of key targets were screened by comparative toxicogenomics database (CTD) to construct key target-disease network model. Key protein validation was based on SystemsDock online software

docking the volatile oil from Carthami Flos with carboxylesterase 1 (CESI)

carbonic anhydrase 1 (CA1)

and CA2. Result:The 48 compounds were identified by mass spectrometry and literature retrieval. Main chemical compositions (7

9-docosanedione

caryophyllene oxide

heptacosane

hexacosane

hexahydrofarnesyl acetone

nonacosane

pentacosane

tetracosane

and tricosane) accounted for 32.787% of the total essential oil. 135 target proteins were predicted from 9 chemical compositions

and CES1

CES3

CA1

CA2 were key targets

mainly playing a role in diseases such as cancer

liver disease

and lung disease. The key target proteins verification based on SystemsDock showed a strong binding activity of key components and important targets. Conclusion:The present study has preliminarily predicted the target proteins with pharmacological action for the essential oil from Xinjiang Carthami Flos

providing a theoretical basis for the development and application of its products.

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