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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: 为探究葫芦巴酊特征香韵凸显的物质作用机制,采用网络互作分析和分子对接技术,考察其关键香气成分与嗅觉受体相互作用的关系,从分子层面揭示葫芦巴酊特征香气的形成机理。结果表明:①不同葫芦巴酊样品之间香韵具有一定差异,但其整体香气以焦香和药草香为主导,辅以甜香、干草香和膏香,烘焙香、清香、豆香、树脂香和酸香较弱。②通过筛选出的9个关键香气成分获得121个潜在靶点蛋白,经数据库筛选出582个嗅觉受体相关靶点,获取73个香气成分与嗅觉受体的交集靶点。经蛋白互作网络拓扑分析筛选出OR2C1、OR2L13、OR2M7、OR2A7和OR7D4等5个核心靶点。③所有关键香气成分与核心靶点均呈现自发结合特性(结合能均小于-5.02 kJ/mol),并通过氢键和疏水作用形成稳定的构象。其中,氢键主导了苯甲醛、丁酸丁酯及部分2,5‒二甲基‒3‒乙基吡嗪的结合,而疏水作用则特异性介导了该吡嗪衍生物分子与OR2C1/OR2M7受体的结合,相互协同作用决定了香气的分子识别机制。本研究在分子层面阐明了葫芦巴酊组分与感官特征之间的相互关联。

     

    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.

     

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