Identification of key aroma compounds contributing to pleasant sensory experience in purple-leaf white tea based on comprehensive sensory evaluation, GC–MS, and computational modeling

Pleasantness-related aroma compounds in Purple-Leaf White Tea were identified by GC-MS and sensory evaluation. • Six key volatiles were identified as major contributors to aroma pleasantness in Purple-Leaf White Tea. • Molecular docking predicted favorable interactions between key aroma compounds and ADORA2A. • Multi-compound aroma mixtures showed greater pleasantness than individual aroma compounds. • This study provides a hypothesis-generating framework linking aroma composition to pleasantness perception. Pleasant aroma is a defining sensory trait of Purple-Leaf White Tea (PWT), strongly influencing consumer preference, yet its key chemical contributors remain poorly understood. Using GC–MS combined with comprehensive sensory evaluation, six key aroma compounds—cedrol, β-ionone, geranylacetone, α-terpineol, β-cyclocitral, and (−)-terpinen-4-ol—were identified as major contributors to perceived pleasantness. Sensory analysis revealed significant differences among individual compounds, while their mixture exhibited enhanced pleasantness compared with single compounds. Molecular docking predicted that individual compounds bind to ADORA2A (−6.5 to −5.2 kcal/mol), mainly via hydrophobic interactions. The six-compound mixture showed a markedly lower predicted binding energy (−21.86 kcal/mol). Omission tests indicated that cedrol and α-terpineol contributed substantially to mixture pleasantness, whereas geranylacetone was associated with reduced pleasantness. These findings provide computational support for potential interactions between key aroma compounds and ADORA2A and offer a hypothesis-generating framework for understanding aroma-associated pleasantness in PWT.