基于UHPLC-Q-Orbitrap HRMS的参松养心胶囊化学成分识别及作用机制研究

Chemical composition identification and mechanism research of Shensong Yangxin capsule based on UHPLC-Q-Orbitrap HRMS

目的:为系统研究复方中药制剂参松养心胶囊的化学成分组成,同时探讨其发挥疗效的主要作用机制与疾病类型。方法:采用超高效液相色谱-四极杆/静电场轨道阱高分辨质谱(UHPLC-Q-Orbitrap HRMS)对参松养心胶囊中的主要化学成分进行快速定性分析,色谱柱采用Waters ACQUITY UPLC■ BEH C18色谱柱(2.1 mm×50 mm, 1.7μm),流动相为乙腈(A)-0.1%甲酸水(B)溶液,梯度洗脱,流速为0.2 mL·min^-1。通过捕捉未知化合物的精确分子质量及多级碎片离子信息,同时与标准品进行比对,并结合相关参考文献以及Mass Bank等网络数据库信息从而实现对未知物的准确快速定性。在此基础上,采用网络药理学方法,对药物成分进行靶标预测、功能研究及疾病富集,从而阐明其主要作用机制。结果:从参松养心胶囊中共鉴定出化合物39种,基于鉴定的化学成分共得到潜在靶标190个。靶标功能富集分析结果表明,参松养心胶囊主要从对血管内皮、血管平滑肌、心肌、炎症以及血小板等方面,综合发挥其活血通络、益气养阴、清心安神的功效。结论:本研究结合UHPLC-Q-Orbitrap HRMS质谱分析与网络药理学研究方法,为参松养心胶囊的有效成分识别、质量标志物的筛选及明确其作用机制提供了重要参考依据。

OBJECTIVE To systematically study the chemical composition of Shensong Yangxin capsule and explore the main mechanism of action and disease types.METHODS In this study, the main chemical components in Shensong Yangxin Capsules were analyzed by UHPLC-Q-Orbitrap HRMS using a Waters ACQUITY UPLC■ BEH C18 column(2.1 mm×50 mm, 1.7 μm) with a gradient elution of acetonitrile(A)-0.1% formic acid in water(B) at a flow rate of 0.2 mL·min^-1. By capturing the accurate molecular mass and multilevel fragment ion information of the unknown compounds and comparing with the standards, the accurate and rapid identification of the unknowns can be achieved by combining the relevant references and the network database information such as Mass Bank. On this basis, the network pharmacology method was used to predict the target, functional study and disease enrichment of the drug to clarify the main mechanism of action.RESULTS In this study, 39 compounds were identified from Shensong Yangxin capsule, and 190 potential targets were obtained based on the identified chemical constituents. The results of target function enrichment analysis showed that Shensong Yangxin capsule can comprehensively exert its functions mainly from the aspects of vascular endothelium, vascular smooth muscle, myocardium, inflammation and platelets.CONCLUSION Combined with UHPLC-Q-Orbitrap HRMS and network pharmacology research methods, this study provides an important reference basis for the identification of active ingredients, the screening of quality markers and the determination of the mechanism of action of Shensong Yangxin capsule.