烟草科技2026，Vol.59Issue(4)：1-10,10.DOI:10.16135/j.issn1002-0861.2025.0705
基于网络互作和分子对接技术探究葫芦巴酊香气分子作用机制
Molecular mechanism of fenugreek tincture aroma based on network interaction and molecular docking technologies
摘要
Abstract
To investigate the mechanisms of substances that highlight the characteristic aroma of fenugreek tincture,a network interaction analysis combined with molecular docking technologies were employed to examine the interactions between key aroma components and olfactory receptors,thereby elucidating the formation mechanisms of the characteristic aromas of fenugreek tincture at the molecular level.The results showed that:1)There were certain differences in the aroma notes among different fenugreek tincture samples,but their overall aroma was dominated by burnt and herbal scents,supplemented by sweet,hay-like,and ointment scents,while baking,fresh,bean,resin,and sour scents were relatively weak.2)A total of 121 potential target proteins were obtained from the 9 screened key aroma components.After screening the database,582 olfactory receptor related targets were screened,and 73 intersection targets between the aroma components and olfactory receptors were identified.Through topological analysis of the protein-protein interaction network,5 core targets including OR2C1,OR2L13,OR2M7,OR2A7,and OR7D4 were selected.3)All key aroma components exhibited spontaneous binding properties with the core targets with binding energies less than-5.02 kJ/mol and formed stable conformations through hydrogen bonds and hydrophobic interactions.Among them,hydrogen bonds dominated the binding of benzaldehyde,butyl butyrate,and parts of 2,5-dimethyl-3-ethylpyrazine,while hydrophobic interactions specifically mediated the binding of the pyrazine derivative molecule to OR2C1/OR2M7 receptors.The synergistic effects between these actions determined the molecular recognition mechanism of fenugreek tincture aroma.This study clarified the correlations between the components and sensory characteristics of fenugreek tincture at the molecular level.关键词
葫芦巴酊/特征香气成分/嗅觉受体/网络互作/分子对接Key words
Fenugreek tincture/Characteristic aroma component/Olfactory receptor/Network interaction/Molecular docking分类
轻工纺织引用本文复制引用
张华,朱莹,王晨辉,叶勋,蒋志鹏,秦艳华,廖惠云..基于网络互作和分子对接技术探究葫芦巴酊香气分子作用机制[J].烟草科技,2026,59(4):1-10,10.基金项目
中国烟草总公司科技项目"废次烟叶的渗透汽化提取分离耦合技术开发及规模化应用"(110202202024) （110202202024）
江苏中烟工业有限责任公司科技创新项目"高分辨质谱分析常用天然植物提取物及其在仿香中的应用"(202410). （202410）
