基于UPLC-Q-TOF-MS技术解析龙血竭胶囊物质基础及大鼠体内代谢产物

UPLC-Q-TOF-MS reveals pharmacodynamic substances in Longxuejie Capsules and metabolites in rats

采用UPLC-Q-TOF-MS技术结合UNIFI软件和自建龙血竭化合物库对龙血竭胶囊的物质基础及大鼠体内代谢产物进行了整体表征。制备龙血竭胶囊内容物、给药后大鼠血浆、尿液及粪便代谢物的甲醇提取液,采用正、负离子MS^(E)的Con-tinuum扫描模式采集数据,通过自建库,利用UNIFI软件提取化合物信息,根据化合物的保留时间、准确分子离子峰和二级质谱信息,并结合对照品及相关文献,从龙血竭胶囊中共鉴定出147个化合物,其中包括黄酮13个、二氢查尔酮15个、黄酮二聚体75个,高异黄烷酮12个,及其他成分32个。在此基础上,在灌胃给药的大鼠血浆中鉴定出17个原型入血成分,尿液中鉴定出7个原型成分,粪便中鉴定出41个原型成分。该研究首次表征龙血竭胶囊的物质基础及大鼠体内代谢物,研究结果为龙血竭药效物质基础研究、质量控制体系建立及药物开发等提供了科学依据。

Ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS),UNIFI software,and a self-built compound library of Longxuejie Capsules were employed to analyze the pharmacodynamic substances of Longxuejie Capsules and the metabolites in rats.The methanol extracts of capsule contents as well as the plasma,urine,and fecal metabolites of rats after drug administration were prepared.Data were collected in both positive and negative MS^(E)Continuum scan modes via UPLC-Q-TOF-MS.Based on the retention time,accurate molecular ion peaks,MS/MS data,reference standards,and data from available articles,a total of 147 compounds were identified from Longxuejie Capsules,including 13 flavonoids,15 dihydrochalcones,75 flavonoid dimers,12 homoisoflavanones,and 32 other compounds.Moreover,17,7,and 41 prototype components were identified in the plasma,urine,and feces,respectively,of rats after oral administration.The present study is the first to characterize the pharmacodynamic substances of Longxuejie Capsules and the drug metabolites in rats,providing a basis for the research on the pharmacodynamic substances and quality control systems of Longxuejie Capsules and the development of relevant drugs.