响应面法优化及分子对接用于庐山云雾茶香气分析

doi:10.13305/j.cnki.jts.2026.02.009

茶叶科学 ›› 2026, Vol. 46 ›› Issue (2): 331-342.doi: 10.13305/j.cnki.jts.2026.02.009

响应面法优化及分子对接用于庐山云雾茶香气分析

吴慧灵¹, 石向群^2,*, 余梦涵¹, 金如婷¹, 何彦露¹, 廖名鑫¹, 高银祥¹

1.九江学院药学与生命科学学院,江西九江 332005;
2.九江学院分析测试中心,江西九江 332005

收稿日期:2025-09-03 修回日期:2025-11-09 出版日期:2026-04-15 发布日期:2026-04-22
通讯作者: ^*shixiangqun1972@163.com
作者简介:吴慧灵,女,本科在读,主要从事生物科学方面的研究。
基金资助:
九江市科技计划农业专项202425-08; 九江市科技计划农业专项202425-11; 九江市彭泽茶科技小院; 大学生创新创业训练计划（G202511863021）

Response Surface Methodology Optimization and Molecular Docking for Aroma Analysis of Lushan Yunwu Tea

WU Huiling¹, SHI Xiangqun^2,*, YU Menghan¹, JIN Ruting¹, HE Yanlu¹, LIAO Mingxin¹, GAO Yinxiang¹

1. College of Pharmacy and Life Science, Jiujiang University, Jiujiang 332005, China;
2. Analysis and Testing Center, Jiujiang University, Jiujiang 332005, China

Received:2025-09-03 Revised:2025-11-09 Online:2026-04-15 Published:2026-04-22

摘要/Abstract

摘要： 为明确庐山云雾茶香气组成,采用Box-Behnken中心组合试验及响应面分析法,对顶空固相微萃取条件进行优化,并联合气质联用进行分析。另外,基于分子结构预测气味嗅觉受体,结合基于机器学习对配体结合位点进行预测,最后对气味分子-嗅觉受体进行半柔性分子对接。结果表明,响应面优化最佳萃取条件为样品质量1.03 g、萃取时间43 min、萃取温度73 ℃,验证误差为4.13%。在庐山云雾茶中共检出醇类、醛类、酮类等10类共计87种挥发性化合物。OAV≥1的主要是芳樟醇、β-环柠檬醛、香叶醇、α-蒎烯、α-紫罗兰酮、反式-β-紫罗兰酮6种物质,通过分子对接验证时,其结合能均≤﹣4.0 kcal·mol^-1。本研究不仅优化茶叶香气检测方法,也创新使用分子对接对茶叶主要香气成分进行验证,为庐山云雾茶香气成因研究提供了基础,也为其制茶工艺、品质分析提供了参考。

关键词: 响应面法, 顶空-固相微萃取, 分子对接, 庐山云雾茶

Abstract: To elucidate the aroma profile of Lushan Yunwu Tea, a Box-Behnken experimental design combined with response surface methodology was applied to optimize the headspace solid-phase microextraction (HS-SPME) conditions, followed by gas chromatography-mass spectrometry (GC-MS) analysis. Additionally, olfactory receptors corresponding to the odorants were inferred from molecular structural features. Ligand-binding sites were predicted using machine-learning methods, and semi-flexible molecular docking was finally conducted for the odorant-olfactory receptor complexes. The results indicate that the optimal extraction conditions obtained by response surface optimization were as follows: sample weight 1.03 g, extraction time 43 min, and extraction temperature 73 ℃, with a validation error of 4.13%. A total of 87 volatile compounds belonging to ten chemical classes, including alcohols, aldehydes and ketones, were identified in Lushan Yunwu Tea. The key odorants with odor activity values (OAVs)≥1 were linalool, β-cyclocitral, geraniol, α-copaene, α-ionone and trans-β-ionone. Molecular docking reveals that all odorant-receptor pairs exhibited binding energies ≤﹣4.0 kcal·mol^-1. This study not only optimized the analytical method for profiling tea aroma, but also innovatively employed molecular docking to validate the key aroma-active constituents. The findings provided a foundation for elucidating the formation mechanisms of Lushan Yunwu Tea aroma and offered references for its processing optimization and quality assessment.

Key words: responsesurface methodology, headspace solid-phase microextraction, molecular docking, Lushan Yunwu Tea

中图分类号:

S571.1
S421

吴慧灵, 石向群, 余梦涵, 金如婷, 何彦露, 廖名鑫, 高银祥. 响应面法优化及分子对接用于庐山云雾茶香气分析[J]. 茶叶科学, 2026, 46(2): 331-342. doi: 10.13305/j.cnki.jts.2026.02.009.

WU Huiling, SHI Xiangqun, YU Menghan, JIN Ruting, HE Yanlu, LIAO Mingxin, GAO Yinxiang. Response Surface Methodology Optimization and Molecular Docking for Aroma Analysis of Lushan Yunwu Tea[J]. Journal of Tea Science, 2026, 46(2): 331-342. doi: 10.13305/j.cnki.jts.2026.02.009.

参考文献

[1] 邢湘臣. 五老峰与庐山云雾茶的传说[J]. 农业考古, 1988(1): 323.
Xing X C.The legend of Wulao Peak and Lushan Yunwu tea[J]. Agricultural Archaeology, 1988(1): 323.
[2] Yang Z, Baldermann S, Watanabe N.Recent studies of the volatile compounds in tea[J]. Food Research International, 2013, 53(2): 585-599.
[3] Zhai X, Zhang L, Granvogl M, et al.Flavor of tea (Camellia sinensis): a review on odorants and analytical techniques[J]. Comprehensive Reviews in Food Science and Food Safety, 2022, 21(5): 3867-3909.
[4] Reyes-Garcés N, Gionfriddo E, Gómez-Ríos G, et al.Advances in solid phase microextraction and perspective on future directions[J]. Analytical Chemistry, 2018, 90(1): 302-360.
[5] Risticevic S, Niri V H, Vuckovic D, et al.Recent developments in solid-phase micro extraction[J]. Analytical and Bioanalytical Chemistry, 2009, 393(3): 781-795.
[6] Bezerra M A, Santelli R E, Oliveira E P, et al.Response surface methodology (RSM) as a tool for optimization in analytical chemistry[J]. Talanta, 2008, 76(5): 965-977.
[7] Cao Q Q, Wang J Q, Chen J X, et al.Optimization of brewing conditions for Tieguanyin oolong tea by quadratic orthogonal regression design[J]. NPJ Science of Food, 2022, 6(1): 25. doi: 10.1038/s41538-022-00141-7.
[8] Januszkiewicz J, Sabik H, Azarnia S, et al.Optimization of headspace solid-phase microextraction for the analysis of specific flavors in enzyme modified and natural Cheddar cheese using factorial design and response surface methodology[J]. Journal of Chromatography A, 2008, 1195: 16-24. doi: 10.1016/j.chroma.2008.04.067.
[9] Lancet D, Pace U.The molecular basis of odor recognition[J]. Trends in Biochemical Sciences, 1987, 12: 63-66. doi: 10.1016/0968-0004(87)90032-6.
[10] Fleischer J, Breer H, Strotmann J.Mammalian olfactory receptors[J]. Frontiers in Cellular Neuroscience, 2009, 3: 9. doi: 10.3389/neuro.03.009.2009.
[11] Buck L, Axel R.A novel multigene family may encode odorant receptors: a molecular basis for odor recognition[J]. Cell, 1991, 65(1): 175-187.
[12] Zhang M, Hiki Y, Funahashi A, et al.A deep position-encoding model for predicting olfactory perception from molecular structures and electrostatics[J]. NPJ Systems Biology and Applications, 2024, 10(1): 76. doi: 10.1038/s41540-024-00401-0.
[13] Billesbølle C B, de March C A, van der Velden W J C, et al. Structural basis of odorant recognition by a human odorant receptor[J]. Nature, 2023, 615(7953): 742-749.
[14] Trott O, Olson A J.AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading[J]. Journal of Computational Chemistry, 2010, 31(2): 455-461.
[15] Arya N, Kaur A.Molecular docking: a review paper[J]. International Journal of Innovative Research in Engineering & Management, 2022: 140-146. doi: 10.55524/ijirem.2022.9.1.25.
[16] Xiao Z, Shen T, Niu Y, et al.Unraveling the characteristic aroma compounds in Longjing tea and their interaction mechanisms with S-curve and broad-spectrum olfactory receptors using molecular docking[J]. Food Bioscience, 2024, 60: 104423. doi: 10.1016/j.fbio.2024.104423.
[17] Hill W J, Hunter W G.A review of response surface methodology: a literature survey[J]. Technometrics, 1966, 8(4): 571-590.
[18] Stein S E, Gates R.Mass spectral reference libraries: an ever-expanding resource for chemical identification[J]. Analytical Chemistry, 2012, 84(17): 7274-7282.
[19] Wei X, Koo I, Kim S, et al.Compound identification in GC-MS by simultaneously evaluating mass spectrum and retention index[J]. Analyst, 2014, 139(10): 2507-2514.
[20] Ollitrault G, Achebouche R, Dreux A, et al.Pred-O3, a web server to predict molecules, olfactory receptors and odor relationships[J]. Nucleic Acids Research, 2024, 52(W1): W507-W512.
[21] Krivák R, Hoksza D.P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure[J]. Journal of Cheminformatics, 2018, 10: 39. doi: 10.1186/s13321-018-0285-8.
[22] Jendele L, Krivak R, Skoda P, et al.PrankWeb: a web server for ligand binding site prediction and visualization[J]. Nucleic Acids Research, 2019, 47(W1): W345-W349.
[23] Jakubec D, Skoda P, Krivak R, et al.PrankWeb 3: accelerated ligand-binding site predictions for experimental and modelled protein structures[J]. Nucleic Acids Research, 2022, 50(1): W593-W597.
[24] Polák L, Škoda P, Riedlová K, et al.PrankWeb 4: a modular web server for protein-ligand binding site prediction and downstream analysis[J]. Nucleic Acids Research, 2025, 53(1): W466-W471.
[25] Bezerra T K A, Araújo A R R, Arcanjo N M O, et al. Optimization of the HS-SPME-GC/MS technique for the analysis of volatile compounds in caprine Coalho cheese using response surface methodology[J]. Food Science and Technology, 2016, 36(1): 103-110.
[26] Ho C T, Zheng X, Li S.Tea aroma formation[J]. Food Science and Human Wellness, 2015, 4(1): 9-27.
[27] 张铭铭, 尹洪旭, 邓余良, 等. 基于HS-SPME/GC×GC-TOFMS/OAV不同栗香特征绿茶关键香气组分分析[J]. 食品科学, 2020, 41(2): 244-252.
Zhang M M, Yin H X, Deng Y L, et al.Analysis of key odorants responsible for different chestnut-like aromas of green teas based on headspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry and odor activity value[J]. Food Science, 2020, 41(2): 244-252.
[28] Van Gemert L J. Compilations of odour threshold values in air, water and other media[M]. 2nd ed. Amsterdam: Oliemans Punter & Partners BV, 2011.
[29] Meng X Y, Zhang H X, Mezei M, et al.Molecular docking: a powerful approach for structure-based drug discovery[J]. Current Computer-Aided Drug Design, 2011, 7(2): 146-157.
[30] Sharma A, Kumar R, Aier I, et al.Sense of smell: structural, functional, mechanistic advancements and challenges in human olfactory research[J]. Current Neuropharmacology, 2019, 17(9): 891-911.
[31] Huang H, Chen X, Wang Y, et al.Characteristic volatile compounds of white tea with different storage times using E-nose, HS-GC-IMS, and HS-SPME-GC-MS[J]. Journal of Food Science, 2024, 89(9): 9137-9153.
[32] Jin G, Bi C, Ji A, et al.Volatile profiling of Tongcheng Xiaohua tea from different geographical origins: a multimethod investigation using sensory analysis, E-nose, HS-SPME-GC-MS, and chemometrics[J]. Foods, 2025, 14(11): 1996. doi: 10.3390/foods14111996.

响应面法优化及分子对接用于庐山云雾茶香气分析

Response Surface Methodology Optimization and Molecular Docking for Aroma Analysis of Lushan Yunwu Tea

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 12

Metrics

本文评价

推荐阅读 0

[1]	郭瑜, 肖刘雨, 杜秋怡, 田野, 韩宇. 青砖茶水提多糖与茶渣碱提多糖综合提取工艺优化及乳液负载体系研究[J]. 茶叶科学, 2025, 45(5): 821-840.
[2]	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.
[3]	刘丽敏, 董春旺, 林淑红, 石亚丽. 基于EDEM和RSM的红茶发酵机参数优化[J]. 茶叶科学, 2023, 43(5): 681-690.
[4]	李兵, 李为宁, 柏宣丙, 黄剑虹. 基于EDEM的茶叶揉捻机参数优化及试验研究[J]. 茶叶科学, 2020, 40(3): 375-385.
[5]	程冬梅, 张丽, 韦红飞, 江新凤, 周赛霞, 张志勇, 彭焱松. 庐山不同海拔茶树光合响应差异研究[J]. 茶叶科学, 2019, 39(4): 447-454.
[6]	吴祥庭, 王爱银, 周化斌, 李国兴, 徐姗姗. 茶叶黄酮类物质的双水相系统纯化及抗氧化研究[J]. 茶叶科学, 2012, 32(4): 289-296.
[7]	费旭元, 林智, 梁名志, 王立波, 陈继伟, 吕海鹏, 谭俊峰, 郭丽. 响应面法优化“紫娟”茶中花青素提取工艺的研究[J]. 茶叶科学, 2012, 32(3): 197-202.
[8]	赵熙, 粟本文, 郑红发, 黄怀生, 袁英芳. 响应面法优化超声波辅助提取绿茶总黄酮工艺的研究[J]. 茶叶科学, 2010, 30(4): 295-301.
[9]	王力, 蔡良绥, 林智, 钟秋生, 吕海鹏, 谭俊峰, 郭丽. 顶空固相微萃取-气质联用法分析白茶的香气成分[J]. 茶叶科学, 2010, 30(2): 115-123.
[10]	吕海鹏, 钟秋生, 林智. 陈香普洱茶的香气成分研究[J]. 茶叶科学, 2009, 29(3): 219-224.
[11]	张灵枝, 陈维信, 王登良, 周利敏, 陈玉芬. 不同干燥方式对普洱茶香气的影响研究[J]. 茶叶科学, 2007, 27(1): 71-75.
[12]	屠幼英, 方青, 梁惠玲, 黄海涛. 固定化酶膜催化茶多酚形成茶黄素反应条件优选[J]. 茶叶科学, 2004, 24(2): 129-134.