The Study of Volatile Components in Three Scented Types of Black Tea Based on HS-SPME-GC-MS and Molecular Docking Technology

ZHANG Peng; HUANG Yan; WEI Chengjiang; ZHENG Zhiqiang; WU Weiwei; ZHENG Changkun; SHEN Weiwei; YU Yingjie; LIN Fuming; SUN Weijiang

doi:10.13305/j.cnki.jts.2025.02.007

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Journal of Tea Science ›› 2025, Vol. 45 ›› Issue (2) : 318-332. DOI: 10.13305/j.cnki.jts.2025.02.007

The Study of Volatile Components in Three Scented Types of Black Tea Based on HS-SPME-GC-MS and Molecular Docking Technology

ZHANG Peng¹, HUANG Yan², WEI Chengjiang¹, ZHENG Zhiqiang¹, WU Weiwei¹, ZHENG Changkun¹, SHEN Weiwei³, YU Yingjie³, LIN Fuming^2,*, SUN Weijiang^1,*

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Abstract

In recent years, honey-like, fruity, and herbal mint-scented black teas have attracted considerable consumer attention and preference. However, the underlying mechanisms of their aroma characteristics require further in-depth investigation and analysis. This study employed headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS), combined with variable importance in projection (VIP) and relative odor activity value (ROAV) of orthogonal partial least squares-discriminant analysis (OPLS-DA) to identify key volatile compounds in three scented types of black tea. Molecular docking was then used to explore the binding sites and interactions between the key volatile compounds and olfactory receptors. The results show significant differences in the volatile component contents among the three scented types of black tea, with 13 volatile compounds identified as the critical contributors to these differences. In honey-like black tea, damascenone, benzaldehyde, and linalool oxide I were identified as the major volatile contributors. In fruity-scented black tea, heptanal, 3,6-nonadien-1-ol, 2-heptanone, (E)-citral, and 6-methyl-5-hepten-2-one played pivotal roles. While the cooling sensation in herbal mint-scented black tea was closely associated with methyl salicylate. Molecular docking analysis demonstrates that the key volatile compounds spontaneously bind to olfactory receptors OR1A1, OR1G1, OR2W1, OR5M3, OR7D4, and OR8D1, with OR1A1 identified as the primary receptor for perceiving these aroma characteristics. The binding was facilitated by hydrogen bonding and hydrophobic interactions with three amino acid residues (TYR258, PHE206, and VAL254) of OR1A1, promoting the presentation of the aroma profiles. This study elucidates the mechanisms for the characteristic aroma formations of these three scented types of black tea, providing a theoretical foundation for enhancing black tea flavor quality and achieving targeted processing.

Key words

black tea / molecular docking / relative odor activity value / unique aroma types / volatile components

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ZHANG Peng, HUANG Yan, WEI Chengjiang, ZHENG Zhiqiang, WU Weiwei, ZHENG Changkun, SHEN Weiwei, YU Yingjie, LIN Fuming, SUN Weijiang. The Study of Volatile Components in Three Scented Types of Black Tea Based on HS-SPME-GC-MS and Molecular Docking Technology[J]. Journal of Tea Science. 2025, 45(2): 318-332 https://doi.org/10.13305/j.cnki.jts.2025.02.007

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