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  4. Relationship between volatile organic compounds release, their molecular interaction, and sensory data.

Relationship between volatile organic compounds release, their molecular interaction, and sensory data.

CTAS.
2025;
Volume 8, Number 2
: 70-75
Authors:
  1. V. I. Nakonechnyi
  2. V. V. Havryliak
1
Lviv Polytechnic National University
2
Lviv Polytechnic National University

This study explores the relationships of evaporation dynamics, metal oxide semiconductor (MOS) sensor analysis, sensory panel perception of essential oils, and molecular docking interactions of D-limonene, eugenol, citronellol, isoamyl acetate, and cis-3-hexen-1-ol. The VOCs showed strong correlations (Pearson r=0.96–0.98) between evaporation rate and odor intensity for D-limonene, isoamyl acetate, and cis-3-hexen-1-ol, whereas eugenol exhibited low correlations. Real-time MOS data validated these evaporation profiles. Molecular docking studies using DiffDock and Dockstring methods demonstrated differential affinities of VOCs with odorant- binding protein OBPIIa, OBPI, and CYP3A4. 

odor threshold
metal oxide sensor
molecular docking
volatile organic compounds
d-limonene
prolonged release
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