Prediction of the binding modes between key differential flavor compounds in tobacco leaves at different maturity stages and the olfactory receptor OR1D2
- 1College of Agriculture, Anshun University
- 2China Tobacco Guizhou Industrial Co Ltd.
- 3Guizhou Province Tobacco Company Anshun Company
Abstract
Introduction: Leaf maturity is a critical determinant of the sensory quality of tobacco. To elucidate the microstructural characteristics of Yunyan 87 tobacco at distinct maturity stages and the perception mechanisms of key differential flavor compounds mediated by the olfactory receptor OR1D2.
Methods: This study combined scanning electron microscopy (SEM) and untargeted metabolomics with molecular docking and molecular dynamics (MD) simulations to elucidate the binding mechanisms of key flavor compounds to the olfactory receptor OR1D2.
Results: The results indicated that as maturity progressed, the epidermal cell arrangement transitioned from compact to loose, accompanied by an increase in intercellular spaces. Concurrently, the surface microstructure evolved from gentle striations at the unripe stage to distinct ridges or rugae at the mature and overripe stages. Metabolomic analysis revealed that 226 metabolites were identified in both unripe (QS) and mature (GS) leaves, whereas the number increased to 233 in overripe (CS) leaves. A total of 10 differentially abundant metabolites were screened across the three groups. Notably, the contents of key aroma compounds including γ-valerolactone, benzaldehyde, β-cyclocitral, and isopentenol were significantly higher in mature leaves compared to unripe and overripe samples. Molecular docking analysis demonstrated significant variations in binding affinity between the 10 differential flavor compounds and the OR1D2 receptor, with β-cyclocitral exhibiting the strongest binding energy. Molecular dynamics simulation further confirmed the stable binding complex, revealing that the interaction was primarily driven by van der Waals forces, supplemented by electrostatic and hydrophobic interactions.
Discussion: Collectively, these findings indicate that harvesting Yunyan 87 at the mature stage is optimal for maximizing quality. This study provides a theoretical foundation for the precise regulation of harvesting maturity in tobacco production.
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BibTeX
@article{hu2026prediction,
title = {{Prediction of the binding modes between key differential flavor compounds in tobacco leaves at different maturity stages and the olfactory receptor OR1D2}},
author = {Xianfeng Hu and Wei Xu and Liyuan Zhang and Shenggang Yang and Shouhui Pan and Yan Xue and Maojun Bai and Youxiang Wu and Yichen Yang and Yabo Wang and Yubo Zhang},
journal = {Frontiers in Plant Science},
year = {2026},
month = oct,
doi = {10.3389/fpls.2026.1894360},
url = {https://www.frontiersin.org/articles/10.3389/fpls.2026.1894360/full},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Prediction of the binding modes between key differential flavor compounds in tobacco leaves at different maturity stages and the olfactory receptor OR1D2
AU - Xianfeng Hu
AU - Wei Xu
AU - Liyuan Zhang
AU - Shenggang Yang
AU - Shouhui Pan
AU - Yan Xue
AU - Maojun Bai
AU - Youxiang Wu
AU - Yichen Yang
AU - Yabo Wang
AU - Yubo Zhang
PY - 2026
DA - 2026/10/20
JO - Frontiers in Plant Science
DO - 10.3389/fpls.2026.1894360
UR - https://www.frontiersin.org/articles/10.3389/fpls.2026.1894360/full
AB - Introduction: Leaf maturity is a critical determinant of the sensory quality of tobacco. To elucidate the microstructural characteristics of Yunyan 87 tobacco at distinct maturity stages and the perception mechanisms of key differential flavor compounds mediated by the olfactory receptor OR1D2. Methods: This study combined scanning electron microscopy (SEM) and untargeted metabolomics with molecular docking and molecular dynamics (MD) simulations to elucidate the binding mechanisms of key flavor compounds to the olfactory receptor OR1D2. Results: The results indicated that as maturity progressed, the epidermal cell arrangement transitioned from compact to loose, accompanied by an increase in intercellular spaces. Concurrently, the surface microstructure evolved from gentle striations at the unripe stage to distinct ridges or rugae at the mature and overripe stages. Metabolomic analysis revealed that 226 metabolites were identified in both unripe (QS) and mature (GS) leaves, whereas the number increased to 233 in overripe (CS) leaves. A total of 10 differentially abundant metabolites were screened across the three groups. Notably, the contents of key aroma compounds including γ-valerolactone, benzaldehyde, β-cyclocitral, and isopentenol were significantly higher in mature leaves compared to unripe and overripe samples. Molecular docking analysis demonstrated significant variations in binding affinity between the 10 differential flavor compounds and the OR1D2 receptor, with β-cyclocitral exhibiting the strongest binding energy. Molecular dynamics simulation further confirmed the stable binding complex, revealing that the interaction was primarily driven by van der Waals forces, supplemented by electrostatic and hydrophobic interactions. Discussion: Collectively, these findings indicate that harvesting Yunyan 87 at the mature stage is optimal for maximizing quality. This study provides a theoretical foundation for the precise regulation of harvesting maturity in tobacco production.
SN - 1664-462X
ER -