茶叶科学2026，Vol.46Issue(2)：331-342,12.
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
摘要
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.关键词
响应面法/顶空-固相微萃取/分子对接/庐山云雾茶Key words
responsesurface methodology/headspace solid-phase microextraction/molecular docking/Lushan Yunwu Tea分类
农业科技引用本文复制引用
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):331-342,12.基金项目
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) （G202511863021）
