目的 基于电子感官、超高效液相色谱-四极杆-飞行时间串联质谱法（UPLC-Q-TOF-MS/MS）与分子对接技术，探讨黄连苦味与抗氧化活性的关联，系统表征其苦味活性成分并建立质量控制方法。方法 采用电子舌技术与体外抗氧化测试量化3个产地黄连的苦味与抗氧化能力，并进行相关性分析；通过液质联用技术鉴定黄连中的化学成分，结合植物代谢组学及成分与苦味的相关性分析，筛选不同产地黄连的差异性成分及潜在苦味呈味物质；通过分子对接技术进一步筛选出18个与苦味受体（TAS2R1、TAS2R7、TAS2R8及TAS2R14）结合能力较强的成分，同时总结其结合方式；结合2部分结果确认黄连中呈苦且发挥抗氧化作用的苦味活性成分；基于上述结果建立同时测定7个关键苦味活性成分（格兰地新、药根碱、非洲防己碱、表小檗碱、黄连碱、巴马汀、小檗碱）的HPLC质量控制方法。结果 相关性分析证实，3个产地黄连的苦味强度与抗氧化能力呈正相关；液质联用技术共鉴定出黄连中87个化学成分，筛选得到3个产地间的差异性成分及潜在苦味呈味物质；分子对接筛选出18个与目标苦味受体结合能力较强的成分，明确了各成分与受体的结合方式，并整合分析确定了黄连中兼具苦味呈味作用与抗氧化活性的苦味活性成分；建立了可同时测定7个关键苦味活性成分的HPLC质量控制方法。结论 研究明确了黄连中的苦味活性成分，并建立了基于苦味活性成分的质量控制方法，为阐释黄连“苦味-功效”关联及其质量控制提供了理论依据与实践参考。

Objective This study aimed to investigate the correlation between bitterness and antioxidant activity in Coptis chinensis, systematically characterize its bitter-active compounds, and establish a corresponding quality control method, using an integration of electronic sensory techniques, UPLC-Q-TOF-MS/MS, and molecular docking. Methods The bitterness intensity and antioxidant capacity of C. chinensis. from three geographical origins were quantified via an electronic tongue and in vitro antioxidant assays, and a subsequent correlation analysis was conducted to explore their relationship. Chemical constituents were identified by UPLC-Q-TOF-MS/MS, and differential components and potential bitter compounds were screened by integrating plant metabolomics and correlation analysis between chemical components and bitterness. Molecular docking was performed to further screen components with strong binding affinity to the bitter taste receptors TAS2R1, TAS2R7, TAS2R8, and TAS2R14, and their binding modes were summarized. By integrating these results, the bitter-active compounds responsible for both taste and antioxidant effects were identified. Subsequently, a high-performance liquid chromatography (HPLC) method was developed for the simultaneous quantification of seven key bitter-active compounds (groenlandicine, jatrorrhizine, columbamine, epiberberine, coptisine, palmatine, and berberine) for quality control. Results Correlation analysis confirmed a positive relationship between bitterness intensity and antioxidant capacity across the three origins. UPLC-Q-TOF-MS/MS analysis led to the identification of 87 chemical constituents, from which origin-specific differential components and potential bitter-tasting substances were screened. Molecular docking identified 18 components with high binding affinity to the target bitter receptors, and their specific binding modes were elucidated. Integrated analysis pinpointed the bitter-active compounds in C. chinensis that contribute to both taste perception and antioxidant activity. A reliable HPLC method for the simultaneous quantification of the seven key bitter-active compounds was successfully established. Conclusion This study clarified the bitter-active compounds in C. chinensis and developed a quality control method based on these components. The findings provide a theoretical foundation and practical reference for elucidating the “bitter taste-efficacy” relationship and for optimizing the quality control system of C. chinensis.

R282.6

国家中医药管理局科技项目：优质中药材品质评价方法的构建及示范应用（GZY-KJS-2023-030）；河北省自然科学基金资助项目（H2023423072）；河北省中医药管理局项目（2024095）