目的 鉴于生姜Zingiberis Rhizoma Recens炮制后药性改变的传统认知，综合运用电子仿生传感、气相色谱-质谱联用（GC-MS）及分子动力学模拟技术，系统阐明四川生姜及其炮制品（干姜、炮姜、姜炭）挥发性成分的动态变化特征，揭示其辛味效应的核心物质基础及与瞬时受体电位香草酸亚型1（transient receptor potential vanilloid 1，TRPV1）结合的分子作用机制。方法 借助电子舌仿生系统建立生姜及其炮制品的味道数值评价模型，明确不同样品的味道差异；运用GC-MS技术分析生姜及其炮制品的挥发性成分变化规律，利用Autodock-1.5.7和Pymol软件对共有成分与辛味受体TRPV1进行分子对接与可视化分析，采用Gromacs 2022软件进行分子动力学模拟研究。结果 电子舌检测显示，生姜及其不同炮制品之间味道数值有差异；GC-MS检测结果表明，生姜及其不同炮制品之间挥发性成分的含量及数量存在差异，生姜及其炮制品共有15种化学成分，生姜特有14种挥发性成分，干姜8种，炮姜1种，姜炭5种，多为萜类化合物；生姜经炮制后单萜类成分含量降低，多数倍半萜类成分含量升高，炮制过程中榄香醇、姜黄烯醇等成分转化为β-榄香烯、α-姜黄稀；分子对接与动力学模拟结果表明，倍半萜类成分与TRPV1辛味受体结合活性优于单萜类成分；β-桉叶醇、姜黄烯醇等成分可与8GFA蛋白的LEU-1383、ILE-1441等氨基酸残基形成稳定氢键网络，主要为范德华势能、静电和氢键共同作用。结论 生姜经炮制后“辛味”增强，倍半萜类成分可能为其“辛味”的主要物质基础；该类成分通过构建稳定的氢键网络及范德华力与TRPV1受体结合，一定程度阐明了生姜经炮制后辛辣味增强的科学内涵。

Objective In response to the traditional belief that the medicinal properties of Shengjiang (Zingiberis Rhizoma Recens, ZRR) change after processing, this study integrated electronic bionic sensing, gas chromatography-mass spectrometry (GC-MS), and molecular dynamics simulation techniques to systematically elucidate the dynamic changes in the volatile components of Sichuan-origin ZRR and its processed products [Ganjiang (Zingiberis Rhizoma, ZR), Paojiang (Zingiberis Rhizoma Praeparatum, ZRP), Jiangtan (Zingiberis Rhizoma Carbonisatum, ZRC)]. It also revealed the core molecular basis behind the pungency of ZRR and its interaction mechanism with the vanillin subtype 1 of the transient receptor potential vanilloid 1 (TRPV1). Methods Electronic tongue was utilized to establish a numerical evaluation model for the tastes of ZRR and its processed products, thereby clarifying the differences in odor between different samples. GC-MS was used to analyze the changes in volatile components of ZRR and its various processed products. Autodock-1.5.7 and Pymol were applied to perform molecular docking and visual analysis of the common components in these samples in relation to the pungent taste receptor TRPV1. Additionally, molecular dynamics simulations were conducted using the Gromacs 2022 software. Results Electronic tongue testing revealed significant differences in taste scores between ginger and its various processed products. GC-MS analysis demonstrated variations in the content and quantity of volatile components between ginger and its different processed products. A total of 15 chemical compounds were common to all products of ZRR, while 14 volatile compounds were unique to ZRR, eight to ZR, one to ZRP, and five to ZRC. Most of these compounds were terpenoids. The content of monoterpenoids decreased and the content of most sesquiterpenoids increased after ZRR was processed. the components of elemol and zingiberenol were converted into (−)-cis-β-elemene and α-curcumene. Molecular docking and dynamic simulation studies showed that compounds such as elemol and zingiberenol could form stable hydrogen bond networks with amino acid residues such as LEU-1383 and ILE-1441 on the 8GFA protein, with the binding mechanism being a combination of van der Waals forces, electrostatic interactions, and hydrogen bonds. Conclusion The pungency of ZRR significantly enhanced after processing, with sesquiterpenes likely serving as the primary material basis for this effect. These compounds bind to the TRPV1 receptor via stable hydrogen-bonding networks and van der Waals forces, thereby elucidating the scientific mechanism underlying the increased pungency post-processing.

R283.6

国家自然科学基金资助项目（82160755）；国家自然科学基金资助项目（82560785）；甘肃省科技计划资助（26CXGA025）；兰州市科技计划项目（2025-2-150）；甘肃省中药质量与标准研究重点实验室开放基金项目（ZYZL2024-01）