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Identification of Active Ingredients in Ginseng Volatile Oil: A Strategy Combining Computer Virtual Screening With

Jie Yang1, Zhiying Yu2, Siyuan Li2

  • 1School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, China.

Phytochemical Analysis : PCA
|November 14, 2024
PubMed
Summary

This study analyzed ginseng volatile oil (GVO) from fresh and dried ginseng, identifying key anticancer compounds like β-elemene. The findings support the development of functional ginseng products.

Keywords:
GC–MSPanax ginsenganticancercomputer virtual screening technologyvolatile oil

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Area of Science:

  • Phytochemistry
  • Pharmacology
  • Computational Chemistry

Background:

  • Ginseng volatile oil (GVO) is a valuable component of Panax ginseng.
  • Drying processes can alter GVO composition due to volatile compound evaporation.
  • Understanding GVO in fresh ginseng (FG) is crucial for its application.

Purpose of the Study:

  • To systematically analyze GVO composition in fresh, sun-dried, and red ginseng.
  • To identify dominant FG components and their potential pharmacological effects.
  • To provide a basis for FG application and functional product development.

Main Methods:

  • GVO extraction via water vapor distillation, followed by GC-MS analysis.
  • Pattern recognition for component differentiation across ginseng types.
  • Network pharmacology and molecular docking for target identification and binding verification.
  • In vitro cell experiments to confirm anticancer activity.

Main Results:

  • GC-MS identified 53 GVO components across three ginseng types.
  • 32 differential components were screened using pattern recognition.
  • Six active ingredients (e.g., β-elemene) and 15 key targets were identified.
  • β-elemene showed high affinity for EGFR, ESR1, and ERK2.
  • GVO demonstrated pro-apoptotic effects on cancer cells.

Conclusions:

  • An integrated strategy combining component detection, virtual screening, and experimental verification was proposed.
  • This approach expedites active ingredient identification in ginseng.
  • The study provides insights for utilizing FG and developing novel functional products.