响应面法优化及分子对接用于庐山云雾茶香气分析OA

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.