Characterization and identification of the key volatile and non-volatile substances of Vangueria madagascariensis J.F. Gmel fruits (Kirkir) and exploration of their binding interactions with olfactory and taste receptors using computational chemistry methodology.

Profiling of metabolites that contribute to the taste and odor of fruit products is important to produce the desired products. In this study, volatile and non-volatile compounds were analyzed using SPME/GC-MS and UHPLC-Q-Exactive-orbitrap-MS/MS, respectively. A total of 59 volatiles (including alcohols, aldehydes, acids, terpenes, ketones, phenols, and hydrocarbons et al.) and 18 non-volatiles (including phenolic acids, flavones, flavonoids, glucosides, phenols, and quinic acid derivatives et al.) were detected in dried Kirkir fruits. The binding interactions between the key volatiles and the detected non-volatiles with taste and olfactory receptors were also evaluated. Based on the molecular docking, 11 volatile compounds may contribute to the overall odor, while 16 non-volatile compounds may contribute to the taste of the Kirkir fruits. In conclusion, in silico studies can serve as a powerful technique for understanding mechanisms of interaction and predicting the key phytochemicals that contribute to the odor and taste of fruits.