ArticleCurrent research in food science2025
Structure-threshold relationship in food aroma molecules: Insights from S-curve method, molecular docking, and dynamics simulations.
Article in Current research in food science, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- PharmaGNN: a model for odor prediction based on graph neural networks.Journal of the science of food and agriculture · 2026Article
- Machine learning reveals structural determinants of odor detection thresholds and identifies high-potency food odorants.NPJ science of food · 2026Article
- Recent Advances in the Study of Aroma Control and Release Through the Interaction of Matrix Components and Aroma Compounds in Soft Drinks.Journal of food science · 2026Review
- Development of Oral pH-Sensitive Eudragit L100-FunctionalizedACS omega · 2026Article
- Divergent effects of roasting on the volatile profiles and metabolomes ofFood chemistry: X · 2026Article
- Formation of characteristic aroma compounds in walnut kernels during thermal processing and their potential recognition by human olfactory receptors.Food chemistry: X · 2026Article
- 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.Foods (Basel, Switzerland) · 2026Article
- A sensory-computational framework to decipher and predict binary aroma interactions: A case study of furaneol with five Co-odorants.Food chemistry: X · 2026Article
- Decoding the Molecular Mechanisms of Menthol Isomer Perception Based on Computational Simulations.Foods (Basel, Switzerland) · 2025Article
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10 authors.
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Abstract
This study investigates structure-odor threshold relationships of aroma compounds using integrated S-curve analysis, molecular docking, and dynamics simulations. Molecular docking revealed odor thresholds were independent of binding energies but sensitive to structural variations, which altered receptor interaction pattern: eugenol formed hydrogen bonds with SER183, while its isomer isoeugenol preferentially bound TYR260. Similarly, phenylethyl alcohol established TYR278 hydrogen bonding absent in phenylethyl aldehyde. Molecular dynamics simulations identified hydrogen bond stability and receptor conformational flexibility as threshold determinants, exhibiting more stable hydrogen bonds and greater conformational flexibility displayed lower detection thresholds. These findings establish a predictive framework linking molecular structural features to odor thresholds while elucidating ligand-receptor interaction mechanisms, providing theoretical foundations for rational flavor design and sensory modulation strategies.
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