Prediction of the binding modes between key differential flavor compounds in tobacco leaves at different maturity stages and the olfactory receptor OR1D2.

Authors

Xianfeng Hu, Wei Xu, Liyuan Zhang, Shenggang Yang, Shouhui Pan, Yan Xue, Maojun Bai, Youxiang Wu, Yichen Yang, Yabo Wang, Yubo Zhang

Published in

Frontiers in plant science. Volume 17. Pages 1894360. Epub Oct 20, 2026.

Abstract

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.
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.
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.
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.

PMID:
42978777
Bibliographic data and abstract were imported from PubMed on 04 Nov 2026.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.