基于HS-SPME-GC-MS与分子对接技术的3种香型红茶挥发性成分研究

张鹏; 黄艳; 魏成江; 郑志强; 吴伟伟; 郑昌坤; 申卫伟; 于英杰; 林馥茗; 孙威江

doi:10.13305/j.cnki.jts.2025.02.007

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茶叶科学 ›› 2025, Vol. 45 ›› Issue (2) : 318-332. DOI: 10.13305/j.cnki.jts.2025.02.007

研究报告

基于HS-SPME-GC-MS与分子对接技术的3种香型红茶挥发性成分研究

张鹏¹, 黄艳², 魏成江¹, 郑志强¹, 吴伟伟¹, 郑昌坤¹, 申卫伟³, 于英杰³, 林馥茗^2,*, 孙威江^1,*

作者信息 +

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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摘要

近年来,蜜香型、果香型和草本薄荷香型红茶深受消费者的关注与喜爱,但其香气特征的成因亟需深入研究与解析。本研究采用顶空固相微萃取-气相色谱-质谱联用（HS-SPME-GC-MS）,结合正交偏最小二乘法判别分析（OPLS-DA）的变量投影重要性值（VIP）和相对香气活性值（ROAV）,确认了3种香型红茶的关键挥发性化合物,最终利用分子对接技术探讨关键挥发性化合物与嗅感受体的结合位点和相互作用。结果表明,3种香型红茶的挥发性成分含量存在显著差异,共有13种挥发性化合物被鉴定为导致这些香型差异的关键因素。在蜜香型红茶中,大马士酮、苯甲醛和芳樟醇氧化物Ⅰ是主要贡献挥发性化合物;在果香型红茶中,庚醛、3,6-亚壬基-1-醇、2-庚酮、(E)-柠檬醛和6-甲基-5-庚烯-2-酮起着至关重要的作用;而草本薄荷香型红茶中的清凉感与水杨酸甲酯密切相关。分子对接结果显示,红茶关键挥发性化合物能自发与OR1A1、OR1G1、OR2W1、OR5M3、OR7D4和OR8D1嗅感受体结合,其中OR1A1是感知3种香型特征的关键受体,关键挥发性化合物主要通过激活OR1A1的3个氨基酸残基（TYR258、PHE206和VAL254）而发生氢键和疏水相互作用,从而促进3种香气的展现。本研究揭示了3种香型红茶特征香气形成的原因,为提升红茶风味品质和实现定向加工提供了重要的理论依据。

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.

导出引用

张鹏, 黄艳, 魏成江, 郑志强, 吴伟伟, 郑昌坤, 申卫伟, 于英杰, 林馥茗, 孙威江. 基于HS-SPME-GC-MS与分子对接技术的3种香型红茶挥发性成分研究[J]. 茶叶科学. 2025, 45(2): 318-332 https://doi.org/10.13305/j.cnki.jts.2025.02.007

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

中图分类号： S571.1 TS272

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