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

Abstract Background Ginseng volatile oil (GVO) is a valuable active ingredient in ginseng ( Panax ginseng C. A. Mey .) with high research potential. Drying procedures alter the real composition of the fresh material, for example, the evaporation of compounds with low boiling point. In this study, the composition of volatile oil in fresh ginseng (FG), sun‐dried ginseng (SDG), and red ginseng (RD) was systematically analyzed to clarify the dominant components of FG and their potential pharmacological effects, which provides a basis for application and development of FG. Methodology GVO was obtained through water vapor distillation and analyzed using GC–MS. Pattern recognition analysis was employed to differentiate components in three processed types of ginseng. Based on this analysis, the active ingredients and key targets were screened. The binding mode and affinity were verified using molecular docking technology. Finally, the anticancer activity of GVO was verified by cell experiments. Results A total of 53 components were identified in three processed types of ginseng by GC–MS. Among them, 32 differential components were screened by pattern recognition analysis. Ultimately, 6 active ingredients (panaxydol, nerolidyl acetate, falcarinol, cis‐β‐farnesene, γ‐elemene, and β‐elemene) and 15 key targets were determined by network pharmacology analysis. Molecular docking results revealed that β‐elemene exhibited a higher affinity with EGFR, ESR1, and ERK2. Cell experiments indicated that GVO promotes apoptosis in cancer cells. Conclusion This research proposed a strategy that integrated “component detection‐virtual multitarget screening‐active component prediction‐experimental verification” to expedite the identification of active ingredients, providing insights for application of FG and the development of functional products.