GC-MS and GC-IMS Comprehensive Analysis of Volatile Compounds in the Peel and Pulp of Six Lemon Varieties and Their Interactions with Olfactory Receptors: Molecular Docking and Molecular Dynamics Simulations Studies

The aroma of lemon is an important indicator of its quality, but there is still a lack of comparative research on the flavor components of different varieties of lemon and the interaction between olfactory receptors. This study conducted a combined analysis of volatile components in the peel and flesh of six varieties of lemons using GC-MS and GC-IMS. The random forest algorithm in machine learning was used to screen differential metabolites and perform molecular docking with all 389 olfactory receptors to analyze their potential interaction relationships. Hydrophobic interactions and hydrogen bonds are the most common interactions between odor molecules and olfactory receptors, and amino acids such as PHE, TYR, ASN, and HIS have the highest frequency of interaction. These findings offer crucial insights into the molecular mechanisms underlying lemon flavor. They also furnish a theoretical foundation for enhancing and utilizing lemon flavor quality.