采用液质联用（Liquid Chromatography-Mass Spectrometry，LC-MS）和分子对接技术筛选黄精中抑制血管紧张素转化酶（ACE）的活性成分。以血管紧张素转化酶（ACE）为靶标，确定黄精中ACE抑制部位，应用超高效液相色谱-静电场轨道阱高分辨质谱技术（UPLC-Q-Exactive MS）鉴定潜在抑制ACE活性成分，应用分子对接技术进一步对潜在抑制ACE活性成分进行验证。结果发现黄精乙酸乙酯部位体外ACE抑制率最高，ACE抑制率的IC50为1.174 mg/mL，通过对黄精乙酸乙酯部位进行液质分析，共鉴定出30个化合物，包括正离子模式下的Tianshic Acid、Cimicifugic Acid E、Brucine、Polygonatine B、Kingianoside B等15个化合物，负离子模式下的N-Trans-Pcoumaroyloctopamine、Pseudolaric Acid、Isomer of 25R,22S-Hydroxylwattinoside C、Skullcapflavone I、3,3′,7-Trimethy-4′,5-Dihydroxyflavone等15个化合物，将这些化合物与ACE进行分子对接，均为负结合能，可以自发结合，其中80%的化合物结合能低于-5 kcal/mol，将结合能最低的化合物通过可视化分析，发现黄精中抑制ACE活性成分主要通过3~4个氢键与ACE活性中心相互作用。研究结果为黄精抑制ACE活性成分的筛选提供了参考依据。

The active components inhibiting angiotensin-converting enzyme (ACE) in polygonati rhizoma were screened using liquid chromatography-mass spectrometry (LC-MS) and molecular docking technology. ACE was used as the target to identify the ACE-inhibitory site in polygonati rhizoma and ultra-performance liquid chromatography-electrostatic field orbital trap high-resolution mass spectrometry (UPLC-Q-Exactive MS) was used to identify the potential ACE-inhibiting active components. Molecular docking technology was used to further verify the potential ACE-inhibiting active components. The results showed that the ethyl acetate component of polygonati rhizoma had the highest ACE inhibition rate in vitro, and the IC50 of ACE inhibition rate was 1.174 mg/mL. Through LC-MS analysis of the ethyl acetate component of polygonati rhizoma, a total of 30 compounds were identified, including tianshic acid, cimicifugic acid E, brucine, polygonatine B, and kingianoside B among the 15 compounds in the positive ion mode; N-trans-p-coumaroyloctopamine, pseudo-dolaric acid, isomer of 25R, 22S-hydroxylwattinide C, skullcapflavone I, and 3,3′,7-trimethyl-4′,5-dihydroxyflavone among the 15 compounds in the negative ion mode. Molecular docking revealed that these compounds had negative binding energy and could spontaneously bind to ACE; 80% of the compounds showed binding energy lower than -5 kcal/mol. Visual analysis of the compounds with the lowest binding energy revealed that the ACE-inhibiting active ingredient in xanthine mainly interacts with the ACE active center through three to four hydrogen bonds and inhibits its activity. These results provide a reference for future studies aimed at screening the ACE-inhibiting active components in polygonati rhizoma.

吉林省中医药科技资助项目（2022011）；橘井杯学术科研创新项目（YK202115）