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.
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